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Asymmetric ruthenium-catalysed [2+2] cycloadditions between bicyclic alkenes and chiral aryl-substituted acetylenic acyl camphorsultam alkynesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The regio- and absolute stereochemistry of (7S)-N-[4-(3-thienyl)tricyclo[4.2.1.02,5]non-3-en-3-ylcarbonyl]-2,10-camphorsultam tetrahydrofuran hemisolvate, C24H29NO3S2·0.5C4H8O, and (7S)-N-[4-(4-tolyl)tricyclo[4.2.1.02,5]non-3-en-3-ylcarbonyl]-2,10-camphorsultam, C27H33NO3S, have been established. One contains a half-occupancy tetrahydrofuran solvent molecule located on a twofold axis and the other contains two crystallographically unique molecules which are nearly identical. The extended structures of both complexes can be explained via weak C—H...O interactions, which link the molecules together into two-dimensional sh...
Source: Acta Crystallographica Section C - November 21, 2009 Category: Chemistry Authors: Goodreid, J.D.Jennings, M.C.Tam, W. Tags: organic compounds Source Type: journals

2′-Deoxy-5-propynyluridine: a nucleoside with two conformations in the asymmetric unitEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title compound, 1-(2-deoxy-β-d-erythro-pentofuranosyl)-5-(prop-1-ynyl)pyrimidin-2,4(1H,3H)-dione, C12H14N2O5, shows two conformations in the crystalline state: conformer 1 adopts a C2′-endo (close to 2E; S-type) sugar pucker and an anti nucleobase orientation [χ = −134.04 (19)°], while conformer 2 shows an S sugar pucker (twisted C2′-endo–C3′-exo), which is accompanied by a different anti base orientation [χ = −162.79 (17)°]. Both molecules show a +sc (gauche, gauche) conformation at the exocyclic C4′—C5′ bond and a coplanar orientation of the propynyl group with respect to the pyrimidine rin...
Source: Acta Crystallographica Section C - November 21, 2009 Category: Chemistry Authors: Budow, S.Eickmeier, H.Reuter, H.Seela, F. Tags: organic compounds Source Type: journals

Poly[bis(μ2-2-aminopyrazine-κ2N1:N4)(μ2-nitrato-κ2O:O)(nitrato-κ2O,O′)disilver(I)]: an achiral two-dimensional coordination polymer forming chiral crystalsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The solution reaction of AgNO3 and 2-aminopyrazine (apyz) in a 1:1 ratio gives rise to the title compound, [Ag2(NO3)2(C4H5N3)2]n, (I), which possesses a chiral crystal structure. In (I), both of the crystallographically independent AgI cations are coordinated in tetrahedral geometries by two N atoms from two apyz ligands and two O atoms from nitrate anions; however, the AgI centers show two different coordination environments in which one is coordinated by two O atoms from two different symmetry-related nitrate anions and the second is coordinated by two O atoms from a single nitrate anion. The crystal structure consists o...
Source: Acta Crystallographica Section C - November 21, 2009 Category: Chemistry Authors: Sun, D.Luo, G.-G.Zhang, N.Huang, R.-B.Zheng, L.-S. Tags: metal-organic compounds Source Type: journals

Hydrogen bonding and π–π interactions in 1-benzofuran-2,3-dicarboxylic acid and its 1:1 cocrystals with pyridine, phenazine and 1,4-phenylenediamineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structure of 1-benzofuran-2,3-dicarboxylic acid (BFDC), C10H6O5, (I), exhibits an intramolecular hydrogen bond between one –COOH group and the other, while the second carboxyl function is involved in intermolecular hydrogen bonding to neighbouring species. The latter results in the formation of flat one-dimensional hydrogen-bonded chains in the crystal structure, which are π–π stacked along the normal to the plane of the molecular framework, forming a layered structure. 1:1 Cocrystallization of BFDC with pyridine, phenazine and 1,4-phenylenediamine is associated with H-atom transfer from BFDC to the base and char...
Source: Acta Crystallographica Section C - November 18, 2009 Category: Chemistry Authors: Titi, H.M.Goldberg, I. Tags: organic compounds Source Type: journals

An unusual methylene aziridine refined in P21/c and the nonstandard setting P21/nEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The unusual methylene aziridine 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene 2,2-dioxide, C9H15NO3S, was found to crystallize with two molecules in the asymmetric unit. The structure was solved in both the approximately orthogonal and the oblique settings of space group No. 14, viz. P21/n and P21/c, respectively. A comparison of these results clearly displayed an increase in the correlation between coordinates in the ac plane for the oblique cell. The increase in the corresponding covariances makes a significant contribution to the standard uncertainties of derived parameters, e.g. bond lengths. Since there is ye...
Source: Acta Crystallographica Section C - November 18, 2009 Category: Chemistry Authors: Feast, G.C.Haestier, J.Page, L.W.Robertson, J.Thompson, A.L.Watkin, D.J. Tags: organic compounds Source Type: journals

4-Methoxy-1-naphthol: chains formed by O—H...O hydrogen bonds and π–π stacking interactionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structure of 4-methoxy-1-naphthol, C11H10O2, (I), contains an intermolecular O—H...O hydrogen bond which links the molecules into a simple C(2) chain running parallel to the shortest crystallographic b axis. This chain is reinforced by intermolecular π–π stacking interactions. Comparisons are drawn between the crystal structure of (I) and those of several of its simple analogues, including 1-naphthol and some monosubstituted derivatives, and that of its isomer 7-methoxy-2-naphthol. This comparison shows a close similarity in the packing of the molecules of its simple analogues that form π-stacks along the shorte...
Source: Acta Crystallographica Section C - November 18, 2009 Category: Chemistry Authors: Marciniak, B.Rozycka-Sokolowska, E. Tags: organic compounds Source Type: journals

Tetrakis(μ-triisopropylsilanethiolato)-1:2κ4S:S;2:3κ4S:S-bis(triisopropylsilanethiolato)-1κS,3κS-trizinc(II)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title compound, [Zn3(C9H21SiS)6] or [(iPr3SiS)Zn(μ-SSiiPr3)2Zn(μ-SSiiPr3)2Zn(SSiiPr3)], is the first structurally characterized homoleptic silanethiolate complex of zinc. A near-linear arrangement of three ZnII ions is observed, the metals at the ends being three-coordinate with one terminally bound silanethiolate ligand. The central ZnII ion is four-coordinate and tetrahedral, with two bridging silanethiolate ligands joining it to each of the two peripheral ZnII ions. The nonbonding intermetallic distances are 3.1344 (11) and 3.2288 (12) Å, while the Zn...Zn...Zn angle is 172.34 (2)°. A trimetallic silanet...
Source: Acta Crystallographica Section C - November 18, 2009 Category: Chemistry Authors: Medina-Ramírez, I.E.Fink, M.J.Donahue, J.P. Tags: metal-organic compounds Source Type: journals

catena-Poly[[aqua(11-chloropyrido[2′,3′:2,3]pyrimidino[5,6-f][1,10]phenanthroline-κ2N4,N5)cadmium(II)]-μ-benzene-1,4-dicarboxylato-κ3O1,O1′:O4]: an inclined interpenetrating (6,3) networkEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The asymmetric unit of the title compound, [Cd(C8H4O4)(C17H8ClN5)(H2O)]n, contains one CdII atom, two half benzene-1,4-dicarboxylate (1,4-bdc) anions, one 11-chloropyrido[2′,3′:2,3]pyrimidino[5,6-f][1,10]phenanthroline (L) ligand and one coordination water molecule. The 1,4-bdc ligands are on inversion centers at the centroids of the arene rings. The CdII atom is six-coordinated by two N atoms from one L ligand, three carboxylate O atoms from two different 1,4-bdc ligands and one water O atom in a distorted octahedral coordination sphere. Each CdII center is bridged by the 1,4-bdc dianions to give a one-dimensional cha...
Source: Acta Crystallographica Section C - November 18, 2009 Category: Chemistry Authors: Kong, Z.-G.Wang, M.Ma, X.-Y.Wang, Q.-W. Tags: metal-organic compounds Source Type: journals

2,3-Dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate and 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate: a combined structural and theoretical studyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The 2-aminobenzothiazole sulfonation intermediate 2,3-dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate, C7H7N2S+·HSO4−, (I), and the final product 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate, C7H6N2O3S2, (II), both have the endocyclic N atom protonated; compound (I) exists as an ion pair and (II) forms a zwitterion. Intermolecular N—H...O and O—H...O hydrogen bonds are seen in both structures, with bonding energy (calculated on the basis of density functional theory) ranging from 1.06 to 14.15 kcal mol−1. Hydrogen bonding in (I) and (II) creates DDDD and C(8)C(9)C(9) first-level graph sets, respe...
Source: Acta Crystallographica Section C - November 13, 2009 Category: Chemistry Authors: Kruszynski, R.Trzesowska-Kruszynska, A. Tags: organic compounds Source Type: journals

An organic photochromic compound: (2S)-2′-ethoxy-1,3,3-trimethyl-6′-(piperidin-1-yl)spiro[indoline-2,3′-3′H-naphtho[2,1-b][1,4]oxazine]Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the course of our synthesis of hybrid photochromic compounds, the unexpected new organic photochromic title compound, C29H33N3O2, (I), was obtained. It is a derivative of the parent spirooxazine 1,3,3-trimethyl-6′-(piperidin-1-yl)spiro[indoline-2,3′-3′H-naphtho[2,1-b][1,4]oxazine], (II). The 2′-ethoxy group gives (I) different photochromic properties from its parent spirooxazine (II). (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 11, 2009 Category: Chemistry Authors: Lin, J.Chai, W.Song, L.Qin, L.Shu, K. Tags: organic compounds Source Type: journals

A novel chelatofore functionalized spiropyran of the 2-oxaindane seriesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
, namely 8-formyl-7-hydroxy-3′,3′-dimethylspiro[2H-chromene-2,1′(3′H)-2-benzofuran], C19H16O4, is reported. In the crystalline state, dimers are formed as a result of the π–π stacking of aromatic groups of the 2H-chromene part of the molecule and C—H...O interactions. The Cspiro—O bond length in the pyran ring is 1.4558 (10) Å, which is longer than or equal to the bond length in thermo- and photochromic 2-oxaindane spiropyrans synthesized previously, except for the 7,8-benzo/6-NO2 derivative, in which this bond length is 1.465 (2) Å. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 11, 2009 Category: Chemistry Authors: Bulanov, A.O.Shcherbakov, I.N.Tupolova, Y.P.Popov, L.D.Lukov, V.V.Kogan, V.A.Belikov, P.A. Tags: organic compounds Source Type: journals

Double anomeric effects and a hydrogen-bonded supramolecular motif in N,N′-bis(3-nitrophenyl)methanediamineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the title compound, C13H12N4O4, the molecule lies on a crystallographic twofold axis. Molecules are linked into complex sheets parallel to (100) via one N—H...O and two C—H...O hydrogen bonds. Within the molecule, the 3-nitroanilino fragment is essentially planar, and the C—N—C—N—C fragment assumes a nearly perpendicular/perpendicular conformation, with C—N—C—N torsion angles of 81.18 (18)°, which is controlled by a pair of adjacent anomeric interactions. The findings constitute the first demonstration of two anomeric effects existing in one N—C—N unit. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 11, 2009 Category: Chemistry Authors: Zhang, Z.Wang, S.Zhang, G. Tags: organic compounds Source Type: journals

Two novel bis-azomethines derived from quinoxaline-2-carbaldehydeEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The Schiff base compounds N,N′-bis[(E)-quinoxalin-2-ylmethylidene]propane-1,3-diamine, C21H18N6, (I), and N,N′-bis[(E)-quinoxalin-2-ylmethylidene]butane-1,4-diamine, C22H20N6, (II), crystallize in the monoclinic crystal system. These molecules have crystallographically imposed symmetry. Compound (I) is located on a crystallographic twofold axis and (II) is located on an inversion centre. The molecular conformations of these crystal structures are stabilized by aromatic π–π stacking interactions. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 11, 2009 Category: Chemistry Authors: Varghese, D.Arun, V.Robinson, P.P.Sebastian, M.Leeju, P.Varsha, G.Yusuff, K.K.M. Tags: organic compounds Source Type: journals

Poly[bis(μ4-benzene-1,2-dicarboxylato)di-μ3-isonicotinato-dilanthanum(III)]Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the title compound, [La2(C8H4O4)2(C6H4NO2)2]n, there are two crystallographically independent La centres, both nine-coordinated in tricapped trigonal prismatic coordination geometries by eight carboxylate O atoms and one pyridyl N atom. The La centres are linked by the carboxylate groups of isonicotinate (IN−) and benzene-1,2-dicarboxylate (BDC2−) ligands to form La–carboxylate chains, which are further expanded into a three-dimensional framework with nanometre-sized channels by La—N bonds. In the construction of the resultant architecture, in tricapped trigonal prismatic coordination geometries by eight carboxy...
Source: Acta Crystallographica Section C - November 11, 2009 Category: Chemistry Authors: Wang, G.-M.Xue, S.-Y.Li, H.Liu, H.-L. Tags: metal-organic compounds Source Type: journals

Influence of anion substitution on hydrogen-bonding patterns of salt compounds: cytosinium hydrogen sulfate and cytosinium perchlorateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the two title compounds, cytosinium hydrogen sulfate, C4H6N3O+·HSO4−, (I), and cytosinium perchlorate, C4H6N3O+·ClO4−, (II), the asymmetric units comprise a cytosinium cation with hydrogen sulfate and perchlorate anions, respectively. The crystal structures of (I) and (II) are similar; that of (I) is characterized by a three-dimensional N—H...O, O—H...O and C—H...O hydrogen-bonded network. In (I) and (II), two-dimensional layers are formed by N—H...O and C—H...O hydrogen bonds and, in the case of (I), they are linked by O—H...O hydrogen bonds where the anion acts as a donor and the cation as an accepto...
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Bensegueni, M.A.Cherouana, A.Bendjeddou, L.Lecomte, C.Dahaoui, S. Tags: organic compounds Source Type: journals

Methyl β-allolactoside [methyl β-d-galactopyranosyl-(1→6)-β-d-glucopyranoside] monohydrateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Methyl β-allolactoside [methyl β-d-galactopyranosyl-(1→6)-β-d-glucopyranoside], (II), was crystallized from water as a monohydrate, C13H24O11·H2O. The βGalp and βGlcp residues in (II) assume distorted 4C1 chair conformations, with the former more distorted than the latter. Linkage conformation is characterized by ϕ′ (C2Gal—C1Gal—O1Gal—C6Glc), ψ′ (C1Gal—O1Gal—C6Glc—C5Glc) and ω (C4Glc—C5Glc—C6Glc—O1Gal) torsion angles of 172.9 (2), −117.9 (3) and −176.2 (2)°, respectively. The ψ′ and ω values differ significantly from those found in the crystal structure of β-gentiobiose, (II...
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Klepach, T.E.Reed, M.Noll, B.C.Oliver, A.G.Serianni, A.S. Tags: organic compounds Source Type: journals

4,6-Diamino-2-morpholino-5-nitrosopyrimidine: a polarized molecular structure within hydrogen-bonded sheetsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the title compound, C8H12N6O2, the molecular dimensions provide evidence for significant polarization of the electronic structure. There is an intramolecular N—H...N hydrogen bond, and the molecules are linked into complex sheets by a combination of two-centre hydrogen bonds, one each of the N—H...N and N—H...O types, and a three-centre N—H...(N,O) hydrogen bond. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: García, A.Insuasty, B.Cobo, J.Glidewell, C. Tags: organic compounds Source Type: journals

Two regioisomers of condensed thioheterocyclic triazine synthesized from 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the crystal structure of 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one, C9H7N3OS, (I), the 1,2,4-triazine moieties are connected by face-to-face contacts through two kinds of double hydrogen bonds (N—H...O and N—H...S), which form planar ribbons along the a axis. The ribbons are crosslinked through C—H...π interactions between the phenyl rings. The molecular structures of two regioisomeric compounds, namely 6-phenyl-2,3-dihydro-7H-1,3-thiazolo[3,2-b][1,2,4]triazin-7-one, C11H9N3OS, (II), and 3-phenyl-6,7-dihydro-4H-1,3-thiazolo[2,3-c][1,2,4]triazin-4-one, C11H9N3OS, (III), which were prepared by the co...
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Hori, A.Ishida, Y.Kikuchi, T.Miyamoto, K.Sakaguchi, H. Tags: organic compounds Source Type: journals

(η5-Cyclopentadienyl)[(1,2,3,4,4a,10a-η)-1-methylthianthrene]iron(II) hexafluoridophosphate acetone 0.33-solvateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title complex salt, [Fe(C5H5)(C13H10S2)]PF6·0.33C3H6O, obtained from an acetone–diethyl ether–dichloromethane mixture at 280 (2) K, has three cationic molecules (A–C), three hexafluoridophosphate counter-anions and one acetone solvent molecule in the asymmetric unit. Two of the three cations contain FeCp (Cp is cyclopentadienyl) inside the fold of the heterocycle. The dihedral angles between the planes of the external (complexed and uncomplexed) benzene rings in the thianthrene molecule are 146.5 (2)° for FeCp-out-of-fold molecule A, and 139.0 (3) and 142.5 (2)° for the two FeCp-in-fold molecules B a...
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Hendsbee, A.D.Masuda, J.D.Piórko, A. Tags: metal-organic compounds Source Type: journals

Di-μ-acesulfamato-κ3N,O:O;κ3O:N,O-bis[(acesulfamato-κ2N,O)bis(3-methylpyridine)cadmium(II)]Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We present here an example of a supramolecular assembly based on hydrogen bonds in a mixed-ligand metal complex; intermolecular C—H...O hydrogen bonds give rise to R44(40) rings, which lead to one-dimensional chains. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Şahin, Z.S.İçbudak, H.Işık, Ş. Tags: metal-organic compounds Source Type: journals

Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]cadmium(II)} and its zinc(II) analogueEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the isomorphous title compounds, [Cd2(C8H4O4)2(C19H10ClFN4)2(H2O)2] and [Zn2(C8H4O4)2(C19H10ClFN4)2(H2O)2], the CdII centre is seven-coordinated by two N atoms from one [2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (L) ligand, one water O atom and four carboxylate O atoms from two different benzene-1,2-dicarboxylate (1,2-bdc) ligands in a distorted pentagonal–bipyramidal coordination, while the ZnII centre is six-coordinated by two N atoms from one L ligand, one water O atom and three carboxylate O atoms from two different 1,2-bdc ligands in a distorted octahedral coordination. Each pair of adjace...
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Wang, X.-Y.Wang, M.Ma, X.-Y. Tags: metal-organic compounds Source Type: journals

Interactions between dimers of {1,1′-[o-phenylenebis(nitrilomethylidyne)]di-2-naphtholato-κ4O,N,N′,O′}nickel(II)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the title compound, [Ni(C28H18N2O2)], the NiII centre has a square-planar coordination geometry in which the Schiff base ligand acts as a cis-O,N,N′,O′-tetradentate ligand. The crystal structure is built up of centrosymmetric dimer units stacked into chains along the [010] direction. Adjacent chains associate via C—H...O hydrogen bonding only, leading to a two-dimensional sheet-like structure consisting of layers parallel to (10\overline{1}). The cofacial dimeric complex contains an Ni...Ni contact of 3.291 (4) Å. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 6, 2009 Category: Chemistry Authors: Blagus, A.Kaitner, B. Tags: metal-organic compounds Source Type: journals

Three isomorphous 2,6-dibromopyridinium tetrabromidometallates: (C5H4Br2N)2[MBr4]·2H2O (M = Cu, Cd and Hg)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structures of three isomorphous compounds, namely bis(2,6-dibromopyridinium) tetrabromidocuprate(II) dihydrate, (C5H4Br2N)2[CuBr4]·2H2O, bis(2,6-dibromopyridinium) tetrabromidocadmate(II) dihydrate, (C5H4Br2N)2[CdBr4]·2H2O, and bis(2,6-dibromopyridinium) tetrabromidomercurate(II) dihydrate, (C5H4Br2N)2[HgBr4]·2H2O, show a crystal supramolecularity represented by M—Br...H—O—H...Br—M intermolecular interactions along with (π)N—H...OH2 hydrogen-bonding interactions forming layers connected via aryl–aryl face-to-face stacking of cations, leading to a three-dimensional network. The anions have significantly ...
Source: Acta Crystallographica Section C - October 28, 2009 Category: Chemistry Authors: Al-Far, R.H.Haddad, S.F.Ali, B.F. Tags: metal-organic compounds Source Type: journals

Di-μ-oxido-bis{bis[N,N′-bis(2-pyridylmethyl)ethane-1,2-diamine]manganese(III,IV)} tris(perchlorate) hexahydrate: clarification of an order–disorder phase transitionEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title compound, [Mn2O2(C14H18N4)2](ClO4)3·6H2O, contains a mixed-valent MnIII/MnIV complex. In accordance with a previous report [Collins, Hodgson, Michelsen & Towle (1987). J. Chem. Soc. Chem. Commun. pp. 1659–1660], the structure at 295 K is best described in the space group C2/c, with the complex exhibiting twofold rotational symmetry, and with half site occupancy for one perchlorate anion and several solvent water molecules. At 180 K, the structure is ordered in the subgroup P21/n and is clearly shown to be a hexahydrate, rather than the previously reported trihydrate. The origin of the order–disorder phas...
Source: Acta Crystallographica Section C - October 23, 2009 Category: Chemistry Authors: Nielsen, A.McKenzie, C.J.Bond, A.D. Tags: metal-organic compounds Source Type: journals

Titanium complexes with sulfur-linked bis(phenolate) ligandsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
High-quality crystals of two bis(phenolate)titanium complexes, namely dichlorido{4,4′-dimethyl-2,2′-[cyclohexane-1,2-diylbis(sulfanediyl)]diphenolato}titanium(IV), [Ti(C20H22O2S2)Cl2], (I), and dichlorido{2,2′-[cyclohexane-1,2-diylbis(sulfanediyl)]diphenolato}titanium(IV), [Ti(C18H18O2S2)Cl2], (II), were obtained by reactive crystallization. Depending on the solvent, compound (II) was obtained as unsolvated (IIa) or as the toluene hemisolvate, [Ti(C18H18O2S2)Cl2]·0.5C7H8, (IIb). These systems without bulky substituents on the aromatic phenolate rings serve as ideal model compounds for precatalysts. The excellent X-r...
Source: Acta Crystallographica Section C - October 23, 2009 Category: Chemistry Authors: Dols, T.S.Spaniol, T.P.Okuda, J. Tags: metal-organic compounds Source Type: journals

A new polymorph of Cu3B2O6Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A new polymorph of nonacopper(II) bis(orthoborate) bis(hexaoxodiborate), Cu9(BO3)2(B2O6)2, or Cu3B2O6 with Z′ = 3, has a pseudo-layered monoclinic structure containing BO3 triangles and B2O6 units consisting of corner-sharing BO3 triangles and BO4 tetrahedra. The compound was obtained during an investigation of the Li–Cu–B–O system. In contrast to the triclinic form of Cu3B2O6, the layers are linked to one another by BO4 tetrahedra. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - October 23, 2009 Category: Chemistry Authors: Kuratieva, N.V.Mikhailova, D.Ehrenberg, H. Tags: inorganic compounds Source Type: journals

Sodium magnesium sulfate decahydrate, Na2Mg(SO4)2·10H2O, a new sulfate saltEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structure of synthetic disodium magnesium disulfate decahydrate at 180 K consists of alternating layers of water-coordinated [Mg(H2O)6]2+ octahedra and [Na2(SO4)2(H2O)4]2− sheets, parallel to [100]. The [Mg(H2O)6]2+ octahedra are joined to one another by a single hydrogen bond, the other hydrogen bonds being involved in inter-layer linkage. The Mg2+ cation occupies a crystallographic inversion centre. The sodium–sulfate sheets consist of chains of water-sharing [Na(H2O)6]+ octahedra along b, which are then connected by sulfate tetrahedra through corner-sharing. The associated hydrogen bonds are the result of wate...
Source: Acta Crystallographica Section C - October 23, 2009 Category: Chemistry Authors: Leduc, E.M.S.Peterson, R.C.Wang, R. Tags: inorganic compounds Source Type: journals

Natural monoclinic AgPb(Bi2Sb)3S6, an Sb-rich gustaviteEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The crystal structure of the Sb-rich variety of the mineral gustavite, silver lead tris(dibismuth/antimony) hexasulfide, AgPb(Bi2Sb)3S6, consists of blocks of diagonal chains of four octahedra, viz. M1a (Bi), M2a (Sb/Bi), M2b (Bi/Sb) and M1b (Ag), separated by Pb atoms in a trigonal prismatic coordination. Two marginal octahedral sites, M1a and M1b, where the gustavite substitution Ag+ + Bi3+ = 2Pb2+ takes place, are formed by Bi and Ag, respectively. Two central octahedra, M2a and M2b, where the Bi3+ = Sb3+ substitution takes place, are formed by two mixed Bi/Sb sites with different occupancies of Bi and Sb. The alterna...
Source: Acta Crystallographica Section C - October 21, 2009 Category: Chemistry Authors: Pažout, R.Dušek, M. Tags: inorganic compounds Source Type: journals

Crystal packing in the structures of diethanolamine derivativesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Four distinct hydrogen-bonding topologies were observed in the structures of six diethanolamine ligands. These compounds are (1R*,2R*)-2-[(2-hydroxyethyl)(methyl)amino]-1,2-diphenylethanol, C17H21NO2, (I), 1-[(2S)-2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]-2-methylpropan-2-ol, C21H27NO2, (II), 2-[(2-hydroxyethyl)(methyl)amino]-1,1-diphenylethanol, C17H21NO2, (III), 1-{(2-hydroxy-2-methylpropyl)[(1S)-1-phenylethyl]amino}-2-methylpropan-2-ol, C16H27NO2, (IV), 1-{[(2R)-2-hydroxy-2-phenylethyl][(1S)-1-phenylethyl]amino}-2-methylpropan-2-ol, C20H27NO2, (V), and (1R*,2S*)-2-[(2-hydroxyethyl)(methyl)amino]-1,2-diphenylethanol, C17...
Source: Acta Crystallographica Section C - October 20, 2009 Category: Chemistry Authors: Churakov, A.V.Lermontova, E.K.Zaitsev, K.V.Huang, M.Karlov, S.S.Zaitseva, G.S.Howard, J.A.K. Tags: organic compounds Source Type: journals

catena-Poly[silver(I)-μ2-4,4′-bipyridine-κ2N:N′-μ3-chlorido]: self-assembly of a two-dimensional bilayer silver(I) coordination polymer from AgCl and a bipodal spacerEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title compound, [AgCl(C10H8N2)]n, was synthesized by reaction of silver(I) chloride with 4,4′-bipyridine (bipy) under ammoniacal conditions. The crystal structure reveals that the Ag and Cl atoms lie on twofold axes, while the bipy ligands also sit across twofold axes. The AgI center is five-coordinated by three Cl atoms and two N atoms from two symmetry-related bipy ligands in a distorted square-pyramidal geometry. The complex contains one-dimensional AgI–bipy chains, which are further linked by rarely formed T-frame μ3-Cl to form a two-dimensional bilayer structure. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - October 20, 2009 Category: Chemistry Authors: Sun, D.Luo, G.-G.Zhang, N.Huang, R.-B.Zheng, L.-S. Tags: metal-organic compounds Source Type: journals

Herringbone array of hydrogen-bonded ribbons in 2-ethoxybenzamide from high-resolution X-ray powder diffractionEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In 2-ethoxybenzamide, C9H11NO2, the amide substituents are linked into centrosymmetric head-to-head hydrogen-bonded dimers. Additional hydrogen bonds between adjacent dimers give rise to ribbon-like packing motifs, which extend along the c axis and possess a third dimension caused by twisting of the 2-ethoxyphenyl substituent with respect to the hydrogen-bonded amide groups. The ribbons are arranged in a T-shaped herringbone pattern and cohesion between them is achieved by van der Waals forces. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - October 16, 2009 Category: Chemistry Authors: Pagola, S.Stephens, P.W. Tags: organic compounds Source Type: journals

rac-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
rac-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C26H27NOS, (I), and rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C13H17NOS, (II), are both characterized by a planar configuration around the heterocyclic N atom. In contrast with the chair conformation of the parent benzothiazepine, which has no substituents at the heterocyclic N atom, the seven-membered ring adopts a boat conformation in (I) and a conformation intermediate between boat and twist-boat in (II). The molecules lack a symmetry plane, indicating distortions from the perfect boat or twist-boat conformations. The...
Source: Acta Crystallographica Section C - October 16, 2009 Category: Chemistry Authors: Kanagasabapathy, T.Krishnaswamy, P.Ramasubbu, J. Tags: organic compounds Source Type: journals

Copper(II) succinate complexes with 1,2-di-4-pyridylethane and 1,3-di-4-pyridylpropaneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The compounds poly[di-μ4-succinato-μ2-1,2-di-4-pyridylethane-dicopper(II)], [Cu2(C4H4O4)2(C12H12N2)]n, (I), and poly[di-μ4-succinato-μ2-1,3-di-4-pyridylpropane-dicopper(II)], [Cu2(C4H4O4)2(C13H14N2)]n, (II), exhibit polymeric structures with the dicopper units doubly bridged by bis-bidentate succinate groups and crosslinked by the separator bis(pyridyl) molecules. In (I), the molecule exhibits a centre of inversion located midway between the core Cu-dimer atoms and another that relates half of the bis(pyridyl)ethane ligand to the other half. Compound (II) has a similar molecular packing but with a doubled lattice const...
Source: Acta Crystallographica Section C - October 16, 2009 Category: Chemistry Authors: Garmendia, M.J.G.Nacianceno, V.S.Seco, J.M.Zúñiga, F.J. Tags: metal-organic compounds Source Type: journals

Insight into the structures of [M(C5H4I)(CO)3] and [M2(C12H8)(CO)6] (M = Mn and Re) containing strong I...O and π(CO)–π(CO) interactionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The compounds tricarbonyl(η5-1-iodocyclopentadienyl)manganese(I), [Mn(C5H4I)(CO)3], (I), and tricarbonyl(η5-1-iodocyclopentadienyl)rhenium(I), [Re(C5H4I)(CO)3], (III), are isostructural and isomorphous. The compounds [μ-1,2(η5)-acetylenedicyclopentadienyl]bis[tricarbonylmanganese(I)] or bis(cymantrenyl)acetylene, [Mn2(C12H8)(CO)6], (II), and [μ-1,2(η5)-acetylenedicyclopentadienyl]bis[tricarbonylrhenium(I)], [Re2(C12H8)(CO)6], (IV), are isostructural and isomorphous, and their molecules display inversion symmetry about the mid-point of the ligand C[triple-bond]C bond, with the (CO)3M(C5H4) (M = Mn and Re) moieties ado...
Source: Acta Crystallographica Section C - October 16, 2009 Category: Chemistry Authors: Romanov, A.S.Mulroy, J.M.Antipin, M.Yu.Timofeeva, T.V. Tags: metal-organic compounds Source Type: journals

Monohalogenated ferrocenes C5H5FeC5H4X (X = Cl, Br and I) and a second polymorph of C5H5FeC5H4IEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structures of the three title monosubstituted ferrocenes, namely 1-chloroferrocene, [Fe(C5H5)(C5H4Cl)], (I), 1-bromoferrocene, [Fe(C5H5)(C5H4Br)], (II), and 1-iodoferrocene, [Fe(C5H5)(C5H4I)], (III), were determined at 100 K. The chloro- and bromoferrocenes are isomorphous crystals. The new triclinic polymorph [space group P\overline{1}, Z = 4, T = 100 K, V = 943.8 (4) Å3] of iodoferrocene, (III), and the previously reported monoclinic polymorph of (III) [Laus, Wurst & Schottenberger (2005). Z. Kristallogr. New Cryst. Struct. 220, 229–230; space group Pc, Z = 4, T = 100 K, V = 924.9 Å3] were obtained b...
Source: Acta Crystallographica Section C - October 16, 2009 Category: Chemistry Authors: Romanov, A.S.Mulroy, J.M.Khrustalev, V.N.Antipin, M.Yu.Timofeeva, T.V. Tags: metal-organic compounds Source Type: journals

New pseudopolymorphs of 5-fluorocytosineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In order to better understand the interaction between the pharmaceutically active compound 5-fluorocytosine [4-amino-5-fluoropyrimidin-2(1H)-one] and its receptor, hydrogen-bonded complexes with structurally similar bonding patterns have been investigated. During the cocrystallization screening, three new pseudopolymorphs of 5-fluorocytosine were obtained, namely 5-fluorocytosine dimethyl sulfoxide solvate, C4H4FN3O·C2H6OS, (I), 5-fluorocytosine dimethylacetamide hemisolvate, C4H4FN3O·0.5C4H9NO, (II), and 5-fluorocytosine hemihydrate, C4H4FN3O·0.5H2O, (III). Similar hydrogen-bond patterns are observed in all three cryst...
Source: Acta Crystallographica Section C - October 9, 2009 Category: Chemistry Authors: Tutughamiarso, M.Bolte, M.Egert, E. Tags: organic compounds Source Type: journals

1:1 Adducts of 2,2′-[isopropylidenebis(p-phenyleneoxy)]diacetic acid with dimethylammonium and 4,4′-bipyridineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title compounds, dimethylammonium 2-{4-[1-(4-carboxymethoxyphenyl)-1-methylethyl]phenoxy}acetate, C2H8N+·C19H19O6−, (I), and 2,2′-[isopropylidenebis(p-phenyleneoxy)]diacetic acid–4,4′-bipyridine (1/1), C19H20O6·C10H8N2, (II), are 1:1 adducts of 2,2′-[isopropylidenebis(p-phenyleneoxy)]diacetic acid (H2L) with dimethylammonium or 4,4′-bipyridine. The component ions in (I) are linked by N—H...O, O—H...O and C—H...O hydrogen bonds into continuous two-dimensional layers parallel to the (001) plane. Adjacent layers are stacked via C—H...O hydrogen bonds into a three-dimensional network with an –ABAB�...
Source: Acta Crystallographica Section C - October 9, 2009 Category: Chemistry Authors: Zheng, Z.-B.Zhao, X.Li, J.-K.Han, Y.-F.Ji, N.-N. Tags: organic compounds Source Type: journals

5-Amino-1-naphthol: two-dimensional sheets built up from R44(18) rings formed by O—H...N, N—H...O and π–π interactionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The crystal structure of the title compound, C10H9NO, (I), contains intermolecular O—H...N and N—H...O hydrogen bonds which together form sheets parallel to the (001) plane containing rings with an unusual R44(18) motif. These rings are additionally stabilized by an intermolecular π–π stacking interaction. The significance of this study lies in the comparison drawn between the molecular structure of (I) and those of related compounds (1,5-diaminonaphthalene, 8-amino-2-naphthol, 3-amino-2-naphthol and aniline), which shows a close similarity in the noncoplanar orientation of the amine group and the aromatic moiety. ...
Source: Acta Crystallographica Section C - October 9, 2009 Category: Chemistry Authors: Rozycka-Sokolowska, E.Marciniak, B. Tags: organic compounds Source Type: journals

Trans influence in a mer-octahedral triiodidolanthanide: triiodidotris(tetrahydrofuran-κO)ytterbium(III)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structure of the six-coordinate title complex, [YbI3(C4H8O)3], is the first mer-octahedral form of an LnI3L3 lanthanide (Ln) compound with neutral L ligands, and is closely related to that of several of the seven-coordinate LnX3L4 series of compounds, where X = Cl, Br or I and L = tetrahydrofuran (THF), isopropanol, pyridine or water. A structural trans effect can be assigned to YbI3(THF)3, in contrast to the LnX3L4 compounds, where steric and crystal packing effects are significant. The Yb—I bond lengths are 2.9543 (4) and 2.9151 (6) Å for I trans and cis to I, respectively, and the Yb—O bond lengths are 2....
Source: Acta Crystallographica Section C - October 9, 2009 Category: Chemistry Authors: Emge, T.J.Kornienko, A.Brennan, J.G. Tags: metal-organic compounds Source Type: journals

catena-Poly[bis[silver(I)-μ2-4,4′-bipyridine-κ2N:N′] naphthalene-2,6-dicarboxylate tetrahydrate]: self-assembly of a supramolecular framework via coordination bonds and supramolecular interactionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The ultrasonic reaction of AgNO3, 4,4′-bipyridine (bipy) and naphthalene-2,6-dicarboxylic acid (H2NDC) gives rise to the title compound, {[Ag2(C10H8N2)2](C12H6O4)·4H2O}n. The NDC dianion is located on an inversion centre. The AgI centre is coordinated in a linear manner by two N atoms from two bipy ligands. The crystal structure consists of one-dimensional AgI–bipy cationic chains and two-dimensional NDC–H2O anionic sheets, constructed by coordination bonds and supramolecular interactions, respectively. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - October 9, 2009 Category: Chemistry Authors: Sun, D.Luo, G.-G.Zhang, N.Huang, R.-B.Zheng, L.-S. Tags: metal-organic compounds Source Type: journals

Two isomorphous crotonatolanthanide complexes: tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)Ln]–2,6-diaminopurine (1/2) (Ln = Dy and Ho)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title isomorphous compounds, tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)dysprosium(III)]–2,6-diaminopurine (1/2), [Dy2(C4H5O2)6(H2O)4]·2C5H6N6, and tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)holmium(III)]–2,6-diaminopurine (1/2), [Ho2(C4H5O2)6(H2O)4]·2C5H6N6, consist of [Ln(crot)3(H2O)2]2 dimers (crot is crotonate or but-2-enoate; Ln is the lanthanide cation), built up around inversion centres and completed by 2,6-diaminopurine molecules. The lanthanide cation is coordinated by three chelating crotonate units and two water molecules. One of the chelating carboxylate groups acts also in a bridging mode shari...
Source: Acta Crystallographica Section C - October 7, 2009 Category: Chemistry Authors: Atria, A.M.Astete, A.Garland, M.T.Baggio, R. Tags: metal-organic compounds Source Type: journals

3,3,6,6,9,9-Hexaethyl-1,2,4,5,7,8-hexaoxacyclononane at 296 KEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title molecule (diethyl ketone triperoxide, DEKTP), C15H30O6, is a cyclic triperoxide closely related to triacetone triperoxide (TATP), one of the most unstable explosives known. However, the stability of DEKTP is ca 20–50 times greater than that of TATP. DEKTP crystallizes with two molecules in the asymmetric unit, with virtually identical geometry. The cyclononane core is stabilized in a twisted boat–chair conformation (approximate D3 symmetry), very close to that previously described for TATP. The explanation for the safe thermal behaviour of DEKTP compared with TATP should thus not be sought in the molecular di...
Source: Acta Crystallographica Section C - October 6, 2009 Category: Chemistry Authors: Cerna, J.Bernès, S.Cañizo, A.Eyler, N. Tags: organic compounds Source Type: journals

Anomeric effect and hydrogen-bonded supramolecular motif in 5-(3-fluoro-4-methoxyphenyl)-1-[(3-fluoro-4-methoxyphenyl)aminomethyl]-1,3,5-triazinane-2-thioneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the title compound, C18H20F2N4O2S, the triazinane-2-thione ring adopts an envelope conformation, the ring substituents lie on the same side of the mean plane of the heterocyclic ring and the exo lp—N—C—Ntriaz unit (lp is a lone pair and triaz is the triazinane ring) exhibits an antiperiplanar orientation, which is shown to be governed by strong anomeric effects. Molecules are linked into a complex three-dimensional framework by a combination of two N—H...S hydrogen bonds, three C—H...F hydrogen bonds and a π–π stacking interaction. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - October 6, 2009 Category: Chemistry Authors: Zhang, Z.Zhang, J.Zhang, G.Wang, J. Tags: organic compounds Source Type: journals

Hexane-1,6-diaminium chloride [hydrogen bis(chloroacetate)]Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In the structure of the title compound, C6H18N22+·H(C2H2ClO2)2−·Cl−, the hexane-1,6-diaminium dication is disordered over two sets of positions, with almost equal occupancies. Both alternative positions of the dication are in the fully extended conformation, situated on an inversion centre at (3\over4, 1\over4, 1\over2). Two chloroacetic acid moieties, related by another centre of symmetry at (1\over2, 1\over2, 1\over2), are connected by a very short symmetrical O...H...O hydrogen bond [O...O = 2.452 (2) Å], with the H atom at the centre of inversion. These two fragments thus effectively form the hydrogen bis(ch...
Source: Acta Crystallographica Section C - October 6, 2009 Category: Chemistry Authors: Paul, A.Kubicki, M. Tags: organic compounds Source Type: journals

CyclohexanecarboxamideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title compound, C7H13NO, forms R22(8) N—H...O hydrogen-bonded dimers and C4 N—H...O-linked chains, which are further stabilized by a C—H...O interaction. The combination of these interactions results in a hydrogen-bonded network parallel to (100), with a motif that can be described by the secondary graph set R46(16). The existence of the same hydrogen-bonding motif in 1-phenylcyclopentanecarboxamide and 1-(2-bromophenyl)cyclohexanecarboxamide [Lemmerer & Michael (2008). CrystEngComm, 10, 95–102 indicates that replacing the H atom on position 1 with a more bulky group does not necessarily disrupt the observed hy...
Source: Acta Crystallographica Section C - October 6, 2009 Category: Chemistry Authors: Zipp, C.F.Fernandes, M.A.Michael, J.P.Winks, S. Tags: organic compounds Source Type: journals

A hydrogen-bonded ribbon in 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate and hydrogen-bonded sheets in 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
In each of 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate, C9H13N5O2·H2O, (I), and 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate, C7H11N5O2·H2O, (II), the interatomic distances indicate significant polarization of the electronic structures of the pyrimidinone molecules. In each compound, the organic component contains an intramolecular N—H...O hydrogen bond. The molecular components in (I) are linked by a combination of two-centre O—H...O, O—H...N and N—H...O hydrogen bonds and a three-centre O—H...(NO) hydrogen bond to form a broad ribbon containing fi...
Source: Acta Crystallographica Section C - October 6, 2009 Category: Chemistry Authors: Orozco, F.Insuasty, B.Cobo, J.Glidewell, C. Tags: organic compounds Source Type: journals

A benzene-rich pseudopolymorph of bis[μ-1,3-bis(pentafluorophenyl)propane-1,3-dionato]-κ3O,O′:O′;κ3O:O,O′-bis{aqua[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ2O,O′]nickel(II)} benzene tetrasolvateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The title complex comprises two Ni2+ ions, four fluorinated ligands and two water molecules in a centrosymmetric dinuclear complex. This compound was crystallized from benzene–CH2Cl2, and two types of crystals, viz. the title benzene tetrasolvate, [Ni2(C15HF10O2)4(H2O)2]·4C6H6, (I), and the previously reported benzene disolvate, [Ni2(C15HF10O2)4(H2O)2]·2C6H6, (II) [Hori et al. (2009). Bull. Chem. Soc. Jpn, 82, 96–98], were obtained as pseudopolymorphs. In the crystal structure of (I), the four benzene solvent molecules interact closely with all the pentafluorophenyl groups of the complex through arene–perfluoroaren...
Source: Acta Crystallographica Section C - October 6, 2009 Category: Chemistry Authors: Hori, A.Mizutani, M. Tags: metal-organic compounds Source Type: journals

Proton transfer versus nontransfer in compounds of the diazo-dye precursor 4-(phenyldiazenyl)aniline (aniline yellow) with strong organic acids: the 5-sulfosalicylate and the dichroic benzenesulfonate salts, and the 1:2 adduct with 3,5-dinitrobenzoic acidEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structures of two 1:1 proton-transfer red–black dye compounds formed by reaction of aniline yellow [4-(phenyldiazenyl)aniline] with 5-sulfosalicylic acid and benzenesulfonic acid, and a 1:2 nontransfer adduct compound with 3,5-dinitrobenzoic acid have been determined at either 130 or 200 K. The compounds are 2-(4-aminophenyl)-1-phenylhydrazin-1-ium 3-carboxy-4-hydroxybenzenesulfonate methanol solvate, C12H12N3+·C7H5O6S−·CH3OH, (I), 2-(4-aminophenyl)-1-phenylhydrazin-1-ium 4-(phenyldiazenyl)anilinium bis(benzenesulfonate), 2C12H12N3+·2C6H5O3S−, (II), and 4-(phenyldiazenyl)aniline–3,5-dinitrobenzoic acid (1/...
Source: Acta Crystallographica Section C - September 29, 2009 Category: Chemistry Authors: Smith, G.Wermuth, U.D.Young, D.J.White, J.M. Tags: organic compounds Source Type: journals

A new polymorph of 2-methyl-6-nitroanilineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A new crystal form of 2-methyl-6-nitroaniline, C7H8N2O2, crystallizing with Z′ = 2 in the space group P21/c, has been identified during screening for salts and cocrystals. The different N—H...O hydrogen-bonding synthons result in linear V-shaped chains in the new polymorph, rather than the helical chain arrangement seen in the known form where Z′ = 1. The presence of a second component during crystallization appears to have determined the resultant crystal form of 2-methyl-6-nitroaniline. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - September 29, 2009 Category: Chemistry Authors: Callear, S.K.Hursthouse, M.B. Tags: organic compounds Source Type: journals

Hydrogen-bonded structures of the isomeric compounds of quinoline with 2-chloro-5-nitrobenzoic acid, 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 5-chloro-2-nitrobenzoic acidEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The structures of four isomeric compounds, all C7H4ClNO4·C9H7N, of quinoline with chloro- and nitro-substituted benzoic acid, namely, 2-chloro-5-nitrobenzoic acid–quinoline (1/1), (I), 3-chloro-2-nitrobenzoic acid–quinoline (1/1), (II), 4-chloro-2-nitrobenzoic acid–quinoline (1/1), (III), and 5-chloro-2-nitrobenzoic acid–quinoline (1/1), (IV), have been determined at 185 K. In each compound, a short hydrogen bond is observed between the pyridine N atom and a carboxyl O atom. The N...O distances are 2.6476 (13), 2.5610 (13), 2.5569 (12) and 2.5429 (12) Å for (I), (II), (III) and (IV), respectively. Alt...
Source: Acta Crystallographica Section C - September 29, 2009 Category: Chemistry Authors: Gotoh, K.Ishida, H. Tags: organic compounds Source Type: journals