Crystal structure and Hirshfeld surface analysis of poly[[tetraaqua( μ -1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.13,17.18,12]tetracosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium] tetrahydrate]
The title compound, [FeLi2(C12H12N12O6)(H2O)4] · 4H2O, consists of iron complex anions, lithium cations and water molecules. The complex anion shows a clathrochelate topology. The coordination geometry of the FeIV centre is intermediate between a trigonal prism and a trigonal antiprism. In the crystal, the complex anions are connected through two Li cations into dimers, which are connected by Li — O bonds, forming infinite chains along the b-axis direction. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Plutenko, M.O. Shova, S. Pavlenko, V.A. Golenya, I.A. Fritsky, I.O. Tags: crystal structure iron(IV) complex clathrochelate template reaction macrocyclic ligand hydrazide-based ligand Hirshfeld surface analysis research communications Source Type: research
Crystal structure of ( μ -hydrogen disulfato)- μ -oxido-bis[(4,4 ′ -di-tert-butyl-2,2 ′ -bipyridine)oxidovanadium(IV/V)] acetonitrile monosolvate
The dinuclear oxidovanadium(IV/V) complex, [V2(HS2O8)O3(C18H24N2)2] · CH3CN or [V2O2( μ -O)( μ -H(SO4)2)(4,4 ′ -tBubpy)2] · CH3CN (4,4 ′ -tBubpy = 4,4 ′ -di-tert-butyl-2,2 ′ -bipyridine), has crystallographic C2 symmetry and exhibits a distorted octahedral geometry around the vanadium center, where the two 4,4 ′ -tBubpy ligands are nearly orthogonal to each other. The two vanadium ions are linked by an oxo anion and a unique protonated sulfate anion [H(SO4)23 − ]. In the crystal, intermolecular C — H... π and π – π interactions between the 4,4 ′ -tBubpy ligands are present, leading to a three-dimen...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Kodama, S. Hashiguchi, T. Nomoto, A. Tags: crystal structure vanadium bipyridine sulfate research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of diacetatobis[4-(2-aminoethyl)morpholine]cadmium tetrahydrate
The title coordination compound, [Cd(C2H3O2)2(C6H14N2O)2] · 4H2O, was synthesized by mixing 2 moles of 4-(2-aminoethyl)morpholine and 1 mole of cadmium acetate in double-distilled water. The Cd atom is octahedrally coordinated by two N,N ′ -bidentate ligands [4-(2-aminoethyl)morpholine] and two trans-located acetate molecules. The Cd atom is located on a center of inversion, whereas the 4-(2-aminoethyl)morpholine and four water molecules are adjacent to the acetate molecules. The chair conformation of the morpholine molecules is confirmed. In the crystal, adjacent metal complexes and uncoordinated water molecules are li...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Chidambaranathan, B. Sivaraj, S. Vijayamathubalan, P. Selvakumar, S. Tags: crystal structure coordination compound morpholine ligand research communications Source Type: research
Crystal structure and supramolecular features of a bis-urea-functionalized pillar[5]arene
The crystal structure of a bis-urea derivative based on A1/A2-functionalized pillar[5]arene (DUP) that encapsulates dimethyl formamide (DMF) inside the macrocyclic cavity is reported. The crystal structure of DUP · DMF, C63H70N4O12 · C3H7NO, reveals that out of two urea functionalized spacers, one arm is oriented above the macrocyclic cavity with strong hydrogen-bonding interactions between the urea H atoms and DMF guest, whereas, the other arm is positioned away from the macrocycle, leading to intermolecular hydrogen-bonding interactions between the urea H atoms of two adjacent pillar[5]arene macrocycles, resulting in t...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Vinodh, M. Alipour, F.H. Al-Azemi, T.F. Tags: pillararene urea substitution receptor crystal structure dimer research communications Source Type: research
Crystal structure, Hirshfeld surface and crystal void analysis, intermolecular interaction energies, DFT calculations and energy frameworks of 2H-benzo[b][1,4]thiazin-3(4H)-one 1,1-dioxide
In the title molecule, C8H7NO3S, the nitrogen atom has a planar environment, and the thiazine ring exhibits a screw-boat conformation. In the crystal, corrugated layers of molecules parallel to the ab plane are formed by N — H...O and C — H...O hydrogen bonds together with C — H... π (ring) and S=O... π (ring) interactions. The layers are connected by additional C — H...O hydrogen bonds and π -stacking interactions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...O/O...H (49.4%), H...H (23.0%) and H...C/C...H (14.1%) interactions. The volume of the ...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Irrou, E. Ait Elmachkouri, Y. Mazzah, A. H ö kelek, T. Haoudi, A. Mague, J.T. Taha, M.L. Sebbar, N.K. Tags: Crystal structure hydrogen bond — H... π (ring) interaction -stacking sulfone research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 1-(12-bromododecyl)indoline-2,3-dione
In the title compound, C20H28BrNO2, the indoline portion is almost planar and the 12-bromododecyl chain adopts an all-trans conformation apart from the gauche terminal C — C — C — Br fragment. A micellar-like structure is generated in the crystal by C — H...O hydrogen bonds and π -stacking interactions between indolinedione head groups and intercalation of the 12-bromododecyl tails. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.9%), H...O/O...H (17.9%) and H...Br/Br...H (9.5%) contacts. A density functional theory ...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Rharmili, N. Abdellaoui, O. Haoudi, A. Mague, J.T. H ö kelek, T. Ouazzani Chahdi, F. Kandri Rodi, Y. Mazzah, A. Sebbar, N.K. Tags: crystal structure indoline-2,3-dione hydrogen bond dodecyl π stacking intercalation research communications Source Type: research
Synthesis, crystal structure and thermal properties of poly[[ μ -1,2-bis(pyridin-4-yl)ethene- κ 2N:N ′ - μ -bromido-copper(I)] 1,2-bis(pyridin-4-yl)ethene 0.25-solvate]
The reaction of copper(I) bromide with 1,2-bis(pyridin-4-yl)ethene in acetonitrile leads to the formation of the title compound, {[CuBr(C12H10N2)] · 0.25C12H10N2}n or CuBr(4-bpe) · 0.25(4-bpe) [4-bpe = 1,2-bis(pyridin-4-yl)ethene]. The asymmetric unit consists of one copper(I) cation and one bromide anion in general positions as well as two crystallographically independent half 4-bpe ligands and a quarter of a disordered 4-bpe solvate molecule that are completed by centers of inversion. The copper(I) cations are tetrahededrally coordinated as CuBr2N2 and linked by pairs of μ -1,1-bridging bromide anions into centrosymme...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: N ä ther, C. M ü ller-Meinhard, A. Jess, I. Tags: crystal structure synthesis thermal properties copper(I) 1,2-bis(pyridin-4-yl)ethene research communications Source Type: research
Crystal structures of five halido gold complexes involving piperidine or pyrrolidine as ligands or (protonated) as cations
In bromido(pyrrolidine- κ N)gold(I) bis(pyrrolidine- κ N)gold(I) bromide, [AuBr(pyr)] · [Au(pyr)2]Br (pyr = pyrrolidine, C4H9N), 2, alternating [AuBr(pyr)] molecules and [Au(pyr)2]+ cations are connected by aurophilic contacts to form infinite chains of residues parallel to the b axis. The chains are cross-linked by three N — H...Br − hydrogen bonds and an Au...Br contact to form a layer structure parallel to the ab plane. Trichlorido(piperidine- κ N)gold(III), [AuCl3(pip)] (pip = piperidine, C5H11N), 3, consists of molecules with the expected square-planar coordination at the gold atom, which are connected by an N...
Source: Acta Crystallographica Section E - October 10, 2023 Category: Chemistry Authors: D ö ring, C. Jones, P.G. Tags: crystal structure gold piperidine pyrrolidine secondary interactions research communications Source Type: research
Synthesis and crystal structure of 2-(anthracen-9-yl)-1-(tert-butyldimethylsilyl)-3,6-dihydro-1 λ 4,2 λ 4-azaborinine
The title compound, C24H30BNSi (I), is an asymmetric 1,2,3,6-tetrahydro-1,2-azaborinine consisting of a BN-substituted cyclohexadiene analog with a B-anthracenyl substituent. A ring-closing metathesis with subsequent substitution of the obtained BCl 1,2-azaborinine using anthracenyl lithium yielded the title compound I. The asymmetric unit (Z = 8) belongs to the orthorhombic space group Pbca and shows an elongated N — C bond compared to previously reported BN-1,4-cyclohexadiene [Abbey et al. (2008) J. Am. Chem. Soc. 130, 7250 – 7252]. The primarily contributing surface interactions are H...H and C...H/H...C (as elucida...
Source: Acta Crystallographica Section E - October 10, 2023 Category: Chemistry Authors: Gliese, P.J. Appiarius, Y. Scheele, T. Lork, E. Neudecker, T. Staubitz, A. Tags: crystal structure 1,2-azaborinine boron – nitrogen bond nitrogen heterocycle ring-closing metathesis BN cyclohexene research communications Source Type: research
Crystal structure of Cs2GdNb6Cl15O3 in the structural evolution of niobium oxychlorides with octahedral Nb6-cluster units
Cs2GdNb6Cl15O3, dicaesium gadolinium hexaniobium pentadecachloride trioxide, was synthesized by solid-state reactions starting from a stoichiometric mixture of CsCl, Gd2O3, Nb, NbCl5, and Nb2O5. The crystal structure is based on octahedral Nb6 cluster units (point group symmetry 3.2) with composition [(Nb6Cli9Oi3)Cla6]5 – where i and a denote inner and outer ligands. Cs2GdNb6Cl15O3 exhibits 14 valence electrons per cluster unit. The cluster units are linked to each other by CsI and GdIII atoms, whereby CsI (site symmetry 3..) is 12-coordinated by six Cli and six Cla ligands belonging to six neighboring cluster units and ...
Source: Acta Crystallographica Section E - October 10, 2023 Category: Chemistry Authors: Silaban, S. Haryani, M.E. Gulo, F. Perrin, C. Tags: cluster compound crystal structure valence electron count research communications Source Type: research
Crystal structure of dibenzylammonium hydrogen (4-aminophenyl)arsonate monohydrate
The title salt, C14H16N+ · C6H7AsNO3 − · H2O or [(C6H5CH2)2NH2][H2NC6H4As(OH)O2] · H2O, (I), was synthesized by mixing an aqueous solution of (4-aminophenyl)arsonic acid with an ethanolic solution of dibenzylamine at room temperature. Compound I crystallizes in the monoclinic P21/c space group. The three components forming I are linked via N — H...O and O — H...O intermolecular hydrogen bonds, resulting in the propagation of an infinite zigzag chain. Additional weak interactions between neighbouring chains, such as π – π and N — H...O contacts, involving phenyl rings, – NH2 and – As(OH)O3 functions, and ...
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Traor é , B. Diallo, W. Sidib é , M. Diop, L. Plasseraud, L. Cattey, H. Tags: crystal structure group 15 - pnictogen elements organic salt phenylarsonic derivatives hydrogen bonds infinite chain research communications Source Type: research
Synthesis, crystal structure and in vitro anti-proliferative activity of 2-[(4-acetylphenyl)carbamoyl]phenyl acetate
2-[(4-Acetylphenyl)carbamoyl]phenyl acetate, C17H15NO4, has been synthesized and structurally characterized. In the structure, N — H...O hydrogen-bonding interactions form chains of molecules aligned along the [101] direction. The chains are linked by π – π and C — H... π interactions, forming a three dimensional network. The compound has been screened for in vitro anti-proliferative activity revealing considerable activity. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Mohamed-Ezzat, R.A. Kariuki, B.M. Srour, A.M. Tags: crystal structure aspirin derivative NCI 60 cell line anti-proliferative activity research communications Source Type: research
Synthesis, crystal structure and Hirshfeld analysis of trans-bis{(2E)-N-phenyl-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbothioamidato- κ 2N1,S}palladium(II)
The reaction of (2E)-N-phenyl-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbothioamide (common name: cinnamaldehyde-4-phenylthiosemicarbazone) deprotonated with NaOH in ethanol with an ethanolic suspension of PdII chloride in a 2:1 molar ratio yielded the title compound, [Pd(C16H14N3S)2]. The anionic ligands act as metal chelators, κ 2N1S-donors, forming five-membered rings with a trans-configuration. The PdII ion is fourfold coordinated in a slightly distorted square-planar geometry. For each ligand, one H...S and one H...N intramolecular interactions are observed, with S(5) and S(6) graph-set motifs. Concerning the H...
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Melo, A.P.L. de Martins, B.B. Bresolin, L. Tirloni, B. Oliveira, A.B. de Tags: palladium(II) thiosemicarbazone complex cinnamaldehyde 4-phenylthiosemicarbazone Hirshfeld surface analysis crystal structure research communications Source Type: research
Carbon dioxide capture from air leading to bis[N-(5-methyl-1H-pyrazol-3-yl- κ N2)carbamato- κ O]copper(II) tetrahydrate
A mononuclear square-planar CuII complex of (5-methyl-1H-pyrazol-3-yl)carbamate, [Cu(C5H6N3O2)2] · 4H2O, was synthesized using a one-pot reaction from 5-methyl-3-pyrazolamine and copper(II) acetate in water under ambient conditions. The adsorption of carbon dioxide from air was facilitated by the addition of diethanolamine to the reaction mixture. While diethanolamine is not a component of the final product, it plays a pivotal role in the reaction by creating an alkaline environment, thereby enabling the adsorption of atmospheric carbon dioxide. The central copper(II) atom is in an (N2O2) square-planar coordination enviro...
Source: Acta Crystallographica Section E - October 5, 2023 Category: Chemistry Authors: Sirenko, V.Y. Kuzevanova, I.S. Vynohradov, O.S. Naumova, D.D. Shova, S. Tags: 5-methyl-3-pyrazolamine copper(II) acetate diethanolamine Hirshfeld surface analysis crystal structure copper(II) complexes research communications Source Type: research
Unusual reaction of (E)-2-[(benzo[d]thiazol-2-ylimino)methyl]-5-(diethylamino)phenol with triphenylborane: crystal structures and optical properties
The molecular and crystal structure of (E)-2-[(benzo[d]thiazol-2-ylimino)methyl]-5-(diethylamino)phenol (C18H19N3O2S, Et2N-Bz) and its unexpected reaction product with triphenylborane, 2,2-diphenyl-1,3-dioxa-2-borata-1,2-dihydronaphthalene [systematic name: N,N-diethyl-2,2-diphenyl-2H-1,3 λ 3,2 λ 4-benzodioxaborinin-7-amine, C23H24BNO2, (I)] are described. For Et2N-Bz, the hydroxyl group is involved in an intramolecular hydrogen bond with the imino nitrogen atom and the C=N bond displays an E configuration. The crystal packing is characterized by layers of inversion dimers parallel to the (10\overline{1}) plane and chain...
Source: Acta Crystallographica Section E - October 3, 2023 Category: Chemistry Authors: Le Thi Hong, H. Le Phuong, T. Van Pham, T. Minh Thi Nguyen, H. Van Meervelt, L. Tags: crystal structure benzothiazole boranils fluorescence aggregation-induced emission research communications Source Type: research
