Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-disulfonate and o-phenylenediamine
A novel o-phenylenediamine (opda)-based cadmium complex, bis(benzene-1,2-diamine- κ 2N,N ′ )bis(benzene-1,2-diamine- κ N)cadmium(II) naphthalene-1,5-disulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes in the monoclinic space group C2/c. The Cd atom occupies a special position and coordinates six nitrogen atoms from four o-phenylenediamine molecules, two as chelating ligands and two as monodentate ligands. The amino H atoms of opda interact with two O atoms of the naphthalene-1,5-disulfonate anions. The anions act as bridges between [Cd(opda)4]2+ cations, forming a two-dimensional netwo...
Source: Acta Crystallographica Section E - November 30, 2023 Category: Chemistry Authors: Suyunov, J. Torambetov, B. Turaev, K. Kadirova, S. Alimnazarov, B. Ashurov, J. Tags: crystal structure cadmium complex o-phenylenediamine naphthalene-1,5-disulfonate Hirshfeld surface analysis research communications Source Type: research
Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one
In the title molecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4) ° . In the crystal, a tri-periodic network is formed by N — H...O, N — H...N and C — H...O hydrogen-bonding and slipped π – π stacking interactions, leading to narrow channels extending parallel to the c axis. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H...H (36.2%), H...C/C...H (20.9%), H...O/O...H (17.8%) and H...N/N...H (12.2%) interactions, showing that hydrogen-bonding and van der ...
Source: Acta Crystallographica Section E - November 21, 2023 Category: Chemistry Authors: Lahyaoui, M. Haoudi, A. Kartah, B.E. Mazzah, A. H ö kelek, T. Mague, J.T. Kandri Rodi, Y. Sebbar, N.K. Tags: crystal structure amino group hydrogen bonding heterocyclic compound research communications Source Type: research
Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one
The title molecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C — H...O hydrogen bonds form chains of molecules extending along the b-axis direction, which are linked by weak C — H...N hydrogen bonds and C — H... π interactions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (68.3%), H...N/N...H (15.7%) and H...C/C...H (10.4%) interactions. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - November 21, 2023 Category: Chemistry Authors: Zouhair, M. El Ghayati, L. El Monfalouti, H. Abchihi, H. H ö kelek, T. Ahmed, M. Mague, J.T. Sebbar, N.K. Tags: crystal structure benzimidazolone triazole — H... π (ring) interaction hydrogen bond research communications Source Type: research
Synthesis, crystal structure and properties of chloridotetrakis(pyridine-3-carbonitrile)thiocyanatoiron(II)
Reaction of FeCl2 · 4H2O with KSCN and 3-cyanopyridine (pyridine-3-carbonitrile) in ethanol accidentally leads to the formation of single crystals of Fe(NCS)(Cl)(3-cyanopyridine)4 or [FeCl(NCS)(C6H4N2)4]. The asymmetric unit of this compound consists of one FeII cation, one chloride and one thiocyanate anion that are located on a fourfold rotation axis as well as of one 3-cyanopyridine coligand in a general position. The FeII cations are sixfold coordinated by one chloride anion and one terminally N-bonding thiocyanate anion in trans-positions and four 3-cyanopyridine coligands that coordinate via the pyridine N atom to t...
Source: Acta Crystallographica Section E - November 21, 2023 Category: Chemistry Authors: M ü ller-Meinhard, A. Jess, I. N ä ther, C. Tags: synthesis crystal structure mixed iron thiocyanate chloride complex powder diffraction thermal properties research communications Source Type: research
Synthesis, crystal structure and Hirshfeld analysis of trans-bis(2-{1-[(6R,S)-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamidato- κ 2N2,S)palladium(II) ethanol monosolvate
The reaction between the (R,S)-fixolide 4-methylthiosemicarbazone and PdII chloride yielded the title compound, [Pd(C20H30N3S)2] · C2H6O {common name: trans-bis[(R,S)-fixolide 4-methylthiosemicarbazonato- κ 2N2S]palladium(II) ethanol monosolvate}. The asymmetric unit of the title compound consists of one bis-thiosemicarbazonato PdII complex and one ethanol solvent molecule. The thiosemicarbazononato ligands act as metal chelators with a trans configuration in a distorted square-planar geometry. A C — H...S intramolecular interaction, with graph-set motif S(6), is observed and the coordination sphere resembles a hydroge...
Source: Acta Crystallographica Section E - November 16, 2023 Category: Chemistry Authors: Melo, A.P.L. de Bresolin, L. Tirloni, B. Farias, R.L. de Oliveira, A.B. de Tags: palladium(II) thiosemicarbazone-complex fixolide 4-methylthiosemicarbazone Hirshfeld surface analysis anagostic interaction hydrogen-bonded macrocyclic environment hydrogen-bonded ribbons crystal structure research communications Source Type: research
Crystal structures of the isotypic complexes bis(morpholine)gold(I) chloride and bis(morpholine)gold(I) bromide
The compounds bis(morpholine- κ N)gold(I) chloride, [Au(C4H9NO)2]Cl, 1, and bis(morpholine- κ N)gold(I) bromide, [Au(C4H9NO)2]Br, 2, crystallize isotypically in space group C2/c with Z = 4. The gold atoms, which are axially positioned at the morpholine rings, lie on inversion centres (so that the N — Au — N coordination is exactly linear) and the halide anions on twofold axes. The residues are connected by a classical hydrogen bond N — H...halide and by a short gold...halide contact to form a layer structure parallel to the bc plane. The morpholine oxygen atom is not involved in classical hydrogen bonding. (Source:...
Source: Acta Crystallographica Section E - November 16, 2023 Category: Chemistry Authors: D ö ring, C. Jones, P.G. Tags: crystal structure gold morpholine secondary interactions research communications Source Type: research
Synthesis and crystal structures of two related Co and Mn complexes: a celebration of collaboration between the universities of Dakar and Southampton
This article therefore also showcases this productive partnership, in celebration of the IUCr's 75 year anniversary and the recent inclusion of AfCA as a Regional Associate of the IUCr. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - November 16, 2023 Category: Chemistry Authors: Orton, J.B. Diouf, N. Gueye, R.S. Gaye, M. Thiam, I.E. Coles, S.J. Tags: Africa – UK collaboration AfCA IUCr Virtual Collection manganese complex cobalt complex structural chemistry crystal structure research communications Source Type: research
Crystal structure reinvestigation and spectroscopic analysis of tricadmium orthophosphate
Single crystals of tricadmium orthophosphate, Cd3(PO4)2, have been synthesized successfully by the hydrothermal route, while its powder form was obtained by a solid-solid process. The corresponding crystal structure was determined using X-ray diffraction data in the monoclinic space group P21/n. The crystal structure consists of Cd2O8 or Cd2O10 dimers linked together by PO4 tetrahedra through sharing vertices or edges. Scanning electron microscopy (SEM) was used to investigate the morphology and to confirm the chemical composition of the synthesized powder. Infrared analysis corroborates the presence of isolated phosphate ...
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Cherif, F.-Z. Taibi, M. Boukhari, A. Assani, A. Saadi, M. El Ammari, L. Tags: crystal structure cadmium phosphate orthophosphates infrared spectroscopy research communications Source Type: research
Crystal structure of polymeric bis(3-amino-1H-pyrazole)cadmium dibromide
The reaction of cadmium bromide tetrahydrate with 3-aminopyrazole (3-apz) in ethanolic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[dibromidocadmium(II)]-bis( μ -3-amino-1H-pyrazole)- κ 2N3:N2; κ 2N2:N3], [CdBr2(C3H5N3)2]n or [CdBr2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, a bromide anion and a 3-apz molecule. The Cd2+ cations are coordinated by two bromide anions and two 3-apz ligands, generating trans-CdN4Br2 octahedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand molecules and b...
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Kuzevanova, I.S. Vynohradov, O.S. Pavlenko, V.A. Malinkin, S.O. Shova, S. Fritsky, I.O. Seredyuk, M. Tags: crystal structure cadmium complex coordination polymer hydrogen bonding research communications Source Type: research
Synthesis and crystallographic characterization of 6-hydroxy-1,2-dihydropyridin-2-one
The title compound, C5H5NO2, is a hydroxylated pyridine ring that has been studied for its involvement in microbial degradation of nicotinic acid. Here we describe its synthesis as a formic acid salt, rather than the standard hydrochloride salt that is commercially available, and its spectroscopic and crystallographic characterization. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Phillips, S.K. Brancato, S.G. MacMillan, S.N. Snider, M.J. Roering, A.J. Hicks, K.A. Tags: crystal structure hydrogen bonding nicotinic acid derivative research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
In the title compound, C15H14N2O2 · H2O, the 1H-pyrrole ring makes a dihedral angle of 59.95 (13) ° with the phenyl ring. In the crystal, the molecules are connected by C — H...O hydrogen bonds into layers parallel to the (020) plane, while two molecules are connected to the water molecule by two N — H...O hydrogen bonds and one molecule by an O — H...O hydrogen bond. C — H... π and π – π interactions further link the molecules into chains extending in the [\overline{1}01] direction and stabilize the molecular packing. According to a Hirshfeld surface study, H...H (49.4%), C...H/H...C (23.2%) and O...H/H...
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Safarova, A.S. Khalilov, A.N. Akkurt, M. Brito, I. Bhattarai, A. Naghiyev, F.N. Mamedov, I.G. Tags: crystal structure 1H-pyrrole ring hydrogen bonds Hirshfeld surface analysis research communications Source Type: research
Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and of its bis-chelated nickel(II) complex
The nitrogen – sulfur Schiff base proligand S-n-octyl 3-(1-phenylethylidene)dithiocarbazate, C17H26N2S2 (HL), was prepared by reaction of S-octyl dithiocarbamate with acetophenone. Treatment of HL with nickel acetate yielded the complex bis[S-n-octyl 3-(1-phenylethylidene)dithiocarbazato]nickel(II), [Ni(C17H25N2S2)2] (NiL2), which was shown to adopt a tetrahedrally distorted cis-square-planar coordination geometry, with the NiSN planes of the two ligands forming a dihedral angle of 21.66 (6) ° . Changes in the geometry of the L ligand upon chelation of Ni2+ are described, involving a ca 180 ° rotation around the N(...
Source: Acta Crystallographica Section E - November 14, 2023 Category: Chemistry Authors: Khan, S.S. Howlader, M.B.H. Sheikh, M.C. Miyatake, R. Zangrando, E. Ansary, M.R.H. Tags: crystal structure dithiocarbazate ligand NiII complex cis configuration complex octyl alkyl chain research communications Source Type: research
Synthesis, characterization, crystal structure and Hirshfeld surface analysis of isobutyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
In the title compound, C24H29F2NO4, which crystallizes in the orthorhombic Pca21 space group with Z = 4, the 1,4-dihydropyridine ring adopts a distorted boat conformation, while the cyclohexene ring is in a distorted half-chair conformation. In the crystal, the molecules are linked by N — H...O and C — H...O interactions, forming supramolecular chains parallel to the a axis. These chains pack with C — H... π interactions between them, forming layers parallel to the (010) plane. The cohesion of the crystal structure is ensured by van der Waals interactions between these layers. Hirshfeld surface analysis shows the ma...
Source: Acta Crystallographica Section E - November 10, 2023 Category: Chemistry Authors: Y ı ld ı r ı m, S. Ö . Akkurt, M. Ç etin, G. Ş im ş ek, R. Butcher, R.J. Bhattarai, A. Tags: crystal structure 1,4-dihydropyridine ring cyclohexene ring quinoline ring system van der Waals interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 10-hydroxy-2-(4-methoxyphenyl)-3-oxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-azacyclopenta[b]fluorene-4-carboxylic acid dimethyl sulfoxide-d6 monosolvate
In the title compound, C22H19NO5S · C2D6OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O — H...O hydrogen bonds between the main compound and solvent molecules. In addition, intramolecular C — H...O hydrogen bonds in the main molecule form two S(6) rings. Molecules are connected by pairs of intermolecular C — H...O hydrogen bonds, forming dimers with a R22(8) motif. These dimers form a three-dimensional network through O — H...O, O — H...S and C — H...O hydrogen bonds with each...
Source: Acta Crystallographica Section E - November 10, 2023 Category: Chemistry Authors: Mammadova, G.Z. Yakovleva, E.D. Erokhin, P.P. Grigoriev, M.S. Atio ğ lu, Z. Azizova, A.N. Akkurt, M. Bhattarai, A. Tags: crystal structure disorder dimer hydrogen bonds Hirshfeld surface analysis research communications Source Type: research
Crystal structure of CaSiF6 · 2H2O(mP2) and reevaluation of the SiIV – F bond-valence parameter R0
The structure of a second polymorph of CaSiF6 · 2H2O [calcium hexafluoridosilicate dihydrate; space group P2/c (No. 13), Pearson symbol mP2] was elucidated by single-crystal X-ray diffraction. It arose as an unexpected product when soda-lime glass was attacked by HF. Its crystal structure consists of infinite ∞ 2[Ca(H2O)2/1(SiF6)4/4] layers oriented parallel to the bc-crystallographic plane, a unique motif among structurally characterized hydrated hexafluoridosilicates. The crystal structure also exhibits inter- and intralayer hydrogen bonds, with the interlayer O — H...O hydrogen bonds involving a disordered hydrogen...
Source: Acta Crystallographica Section E - November 2, 2023 Category: Chemistry Authors: Motaln, K. Lozin š ek, M. Tags: calcium hexafluoridosilicate bond-valence parameter crystal structure disorder hydrogen bonding research communications Source Type: research
