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Acta Crystallographica. Section C, Structural Chemistry

Marc Hebrant
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April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Jenny Stenger-Smith, Indranil Chakraborty, Samantha Carrington, Pradip Mascharak
PhotoCORMs (photo-active CO-releasing molecules) have emerged as a class of CO donors where the CO release process can be triggered upon illumination with light of appropriate wavelength. We have recently reported an Mn-based photoCORM, namely [MnBr(pbt)(CO)3] [pbt is 2-(pyridin-2-yl)-1,3-benzothiazole], where the CO release event can be tracked within cellular milieu by virtue of the emergence of strong blue fluorescence. In pursuit of developing more such trackable photoCORMs, we report herein the syntheses and structural characterization of two Mn(I)-carbonyl complexes, namely fac-tricarbonylchlorido[2-(pyridin-2-yl)-1,3-benzothiazole-κ(2)N,N']manganese(I), [MnCl(C12H8N2S)(CO)3], (1), and fac-tricarbonylchlorido[2-(quinolin-2-yl)-1,3-benzothiazole-κ(2)N,N']manganese(I), [MnCl(C16H10N2S)(CO)3], (2)...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
H Cristina Geiger, Patricia L Zick, William R Roberts, David K Geiger
The synthesis of a novel benzimidazole derivative with a long-chain-ester substituent, namely methyl 8-[4-(1H-benzimidazol-2-yl)phenoxy]octanoate, (3), is reported. Ester (3) shows evidence of aggregation in solution and weak gelation ability with toluene. The octan-1-ol solvate, methyl 8-[4-(1H-benzimidazol-2-yl)phenoxy]octanoate octan-1-ol monosolvate, C22H26N2O3·C8H18O, (4), exhibits a four-molecule hydrogen-bonded motif in the solid state, with N-H...O hydrogen bonds between benzimidazole molecules and O-H...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Norman Lu, Rong Jyun Wei, Kwan Yu Lin, Mani Alagesan, Yuh Sheng Wen, Ling Kang Liu
Neutralization of 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridine with hydrohalo acids HX (X = Cl and Br) yielded the pyridinium salts 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium chloride, C9H10F4NO(+)·Cl(-), (1), and 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium bromide, C9H10F4NO(+)·Br(-), (2), both carrying a fluorous side chain at the para position of the pyridinium ring. Single-crystal X-ray diffraction techniques revealed that (1) and (2) are isomorphous. The halide anions accept four hydrogen bonds from N-H, ortho-C-H and CF2-H groups...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Volodymyr Pavlyuk, Grygoriy Dmytriv, Ivan Tarasiuk, Helmut Ehrenberg
Alloys from the ternary Li-Al-Sn system have been investigated with respect to possible applications as negative electrode materials in Li-ion batteries. This led to the discovery of a new ternary compound, a superstructure of the Li13Sn5 binary compound. The ternary stannide, Li9Al4Sn5 (nonalithium tetraaluminium pentastannide; trigonal, P-3m1, hP18), crystallizes as a new structure type, which is an ordered variant of the binary Li13Sn5 structure type. One Li and one Sn site have -3m. symmetry, and all other atoms occupy sites of 3m...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Chokri Issaoui, Hammouda Chebbi, Abderrahmen Guesmi
To investigate the influence of P/As substitution on structures and electrical properties, e.g. the effect on material densities, two new solid P/As-doped solutions, Na2CoP1.60As0.40O7 (disodium cobalt diphosphorus arsenic heptaoxide) and Na2CoP1.07As0.93O7 (disodium cobalt phosphorus arsenic heptaoxide), with melilite-like structures have been synthesized by solid-state reactions. Their unit-cell parameters are in agreement with Vegard's law. The obtained structural models were investigated by the bond valence sum (BVS) and charge distribution (CHARDI) validation tools and, for the latter, the structures are described as being built on anion-centred polyhedra...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Graham Smith, Urs D Wermuth
Structures having the unusual protonated 4-arsonoanilinium species, namely in the hydrochloride salt, C6H9AsNO3(+)·Cl(-), (I), and the complex salts formed from the reaction of (4-aminophenyl)arsonic acid (p-arsanilic acid) with copper(II) sulfate, i.e. hexaaquacopper(II) bis(4-arsonoanilinium) disulfate dihydrate, (C6H9AsNO3)2[Cu(H2O)6](SO4)2·2H2O, (II), with copper(II) chloride, i.e. poly[bis(4-arsonoanilinium) [tetra-μ-chlorido-cuprate(II)]], {(C6H9AsNO3)2[CuCl4]}n, (III), and with cadmium chloride, i...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Boris B Averkiev, Iryna Davydenko, Xu Wang, Stephen Barlow, Seth R Marder
Nucleophilic substitution of F atoms in 5,6-difluorobenzo[c][1,2,5]thiadiazole (DFBT) for carbazole could be potentially interesting as a novel way of synthesizing building blocks for new conjugated materials for applications in organic chemistry. The crystal structures of 5,6-bis(9H-carbazol-9-yl)benzo[c][1,2,5]thiadiazole (DCBT), C30H18N4S, and its hydrate, C30H18N4S·0.125H2O, were investigated using single-crystal X-ray analysis. The hydrate contains two symmetry-independent DCBT molecules. The dihedral angles between the plane of the central benzothiadiazole fragment and that of the carbazole units vary between 50...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Xu Wei, Jian Hua Li, Qiu Ying Huang, Xiang Ru Meng
The unsymmetrical N-heterocyclic ligand 1-[(benzotriazol-1-yl)methyl]-1H-1,3-imidazole (bmi) has three potential N-atom donors and can act in monodentate or bridging coordination modes in the construction of complexes. In addition, the bmi ligand can adopt different coordination conformations, resulting in complexes with different structures due to the presence of the flexible methylene spacer. Two new complexes, namely bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-imidazole-κN(3)}dibromidomercury(II), [HgBr2(C10H9N5)2], and bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-imidazole-κN(3)}diiodidomercury(II), [HgI2(C10H9N5)2], have been synthesized through the self-assembly of bmi with HgBr2 or HgI2...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Yun Deng Wu, Xiao Lei Zhang, Xiao Hong Liu, Jian Xu, Mei Zhang, Kun Shen, Si Han Zhang, Yong Mei He, Yan Ma, Ai Hua Zhang
Apremilast (AP) {systematic name: (S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-4-acetamidoisoindoline-1,3-dione} is an inhibitor of phosphodieasterase-4 (PDE4) and is indicated for the treatment of adult patients with active psoriatic arthritis. The ability of AP to form solvates has been investigated and three solvatomorphs of AP, namely, the AP ethyl acetate hemisolvate, C22H24N2O7S·0.5C4H8O2, the AP toluene hemisolvate, C22H24N2O7S·0.5C7H8, and the AP dichloromethane monosolvate, C22H24N2O7S·CH2Cl2, were obtained...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Belakavadi K Sagar, Kachigere B Harsha, Hemmige S Yathirajan, Kanchugarakoppal S Rangappa, Ravindranath S Rathore, Christopher Glidewell
In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C21H19F4N3O2S, (I), 1-(4-chlorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C21H19ClF3N3O2S, (II), and 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C22H22F3N3O2S, (III), the reduced pyridine ring adopts a half-chair conformation with the methylsulfonyl substituent occupying an equatorial site...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Farahnaz Hamzehee, Mehrdad Pourayoubi, Marek Nečas, Duane Choquesillo-Lazarte
The N-H...O hydrogen bond is the characteristic interaction in the crystal structures of N-benzyl-P-phenyl-N'-(p-tolyl)phosphonic diamide, C20H21N2OP or (C6H5)P(O)(NHCH2C6H5)(NHC6H4-p-CH3), (I), diphenylphosphinic 1-methylpropylamide, C16H20NOP or (C6H5)2P(O)[NHCH(CH3)(C2H5)], (II), (S)-1-phenylethylammonium N-[(S)-1-phenylethyl]phenylphosphonamidate, C8H12N(+)·C14H15NO2P(-) or [S-(C6H5)CH(CH3)NH3][(C6H5)P(O){S-NHCH(CH3)(C6H5)}(O)], (III), and (4-methylbenzyl)ammonium diphenylphosphinate, C8H12N(+)·C12H10O2P(-) or [4-CH3-C6H4CH2NH3][(C6H5)2P(O)(O)], (IV)...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Alberto Báez-Castro, Jesús Baldenebro-López, Laura Ceballos-Mendivil, Perla P Román-Bravo, Herbert Höpfl, Valentín Miranda-Soto, Daniel Glossman-Mitnik, Adriana Cruz-Enríquez, José J Campos-Gaxiola
The possibility of using less expensive and nontoxic metals, such as copper, as substitutes for more expensive heavy metals in the synthesis of new transition-metal complexes to be used as sensitizers in dye-sensitized solar cells (DSSCs) has stimulated research in this field. The novel photoluminescent copper(I) complex bis(triphenylphosphane-κP)[trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-κ(2)N(2),N(3)]copper(I) hexafluorophosphate, [Cu(I)(C18H15N5)(C18H15P)2]PF6, has been successfully synthesized and characterized by IR and (1)H NMR spectroscopy, as well as by single-crystal X-ray diffraction and thermogravimetric analysis...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Laura M Wickham, Joseph M Tanski, Jocelyn M Nadeau
Molecules with well-defined structures that feature closely stacked aromatic rings are important for understanding π-π interactions. A previously reported C-shaped molecule with bithiophene-substituted quinoxaline rings suspended from an aliphatic bridge that holds the aromatic rings in close proximity exists as a pair of syn and anti diastereomers. The anti isomer, namely (1α,2β,4β,5α,16α,17β,19β,20α)-1,5,16,20-tetrachloro-31,31,32,32-tetramethoxy-11,26-bis[5-(thiophen-2-yl)thiophen-2-yl]-7,14,22,29-tetraazanonacyclo[18...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Clifton R Hamilton, Michael J Zdilla
Polynuclear metal clusters frequently feature geometric structural features not common in traditional coordination chemistry. These structures are of particular interest to bioinorganic chemists studying metallocluster enzymes, which frequently possess remarkably unusual inorganic structures. The structure of the manganese cluster μ5-oxido-di-μ3-phenoxido-hexa-μ-phenoxido-hexakis(pyridine-κN)hexamanganese(II) pyridine monosolvate, [Mn5(C6H5O)8O(C5H5N)6]·C5H5N or Mn(II)5(μ-OPh)6(μ3-OPh)2(μ5-O)(Py)6·Py, containing an unusual trigonal bipyramidal central oxide, is described...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
AbdelAziz Jalil, Rebecca N Clymer, Clifton R Hamilton, Shivaiah Vaddypally, Michael R Gau, Michael J Zdilla
Due to the flammability of liquid electrolytes used in lithium ion batteries, solid lithium ion conductors are of interest to reduce danger and increase safety. The two dominating general classes of electrolytes under exploration as alternatives are ceramic and polymer electrolytes. Our group has been exploring the preparation of molecular solvates of lithium salts as alternatives. Dissolution of LiCl or LiPF6 in pyridine (py) or vinylpyridine (VnPy) and slow vapor diffusion with diethyl ether gives solvates of the lithium salts coordinated by pyridine ligands...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Marimuthu Mohana, Packianathan Thomas Muthiah, Colin D McMillen
The design of a pharmaceutical cocrystal is based on the identification of specific hydrogen-bond donor and acceptor groups in active pharmaceutical ingredients (APIs) in order to choose a `complementary interacting' molecule that can act as an efficient coformer. 5-Fluorouracil (5FU) is a pyrimidine derivative with two N-H donors and C=O acceptors and shows a diversity of hydrogen-bonding motifs. Two 1:1 cocrystals of 5-fluorouracil (5FU), namely 5-fluorouracil-4-methylbenzoic acid (5FU-MBA), C4H3FN2O2·C8H8O2, (I), and 5-fluorouracil-3-nitrobenzoic acid (5FU-NBA), C4H3FN2O2·C7H5NO4, (II), have been prepared and characterized by single-crystal X-ray diffraction...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Ying Chun He, Ji Gang Pan, Dian Sheng Liu
Calix[4]pyrroles act as powerful receptors for electron-rich neutral guests and anionic guests in organic solvents. For the electron-rich neutral guest pyridine N-oxide, calix[4]pyrrole, with a deep cavity, provides an appropriate environment. The ability of calix[4]pyrrole to host binding guest molecules is the result of hydrogen bonding, π-π, C-H...π and hydrophobic interactions of the cavity. The novel title complex, C52H40D12N4O4·C5H5NO·C2H3N, based on d12-meso-tetrakis(4-methoxyphenyl)-meso-tetramethylcalix[4]pyrrole, has been assembled using an excess of pyridine N-oxide and is the first deuterated complex of calix[4]pyrrole...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Xue Ru Wang, Jian Ping Ma, Yu Bin Dong
Organic ligands and counter-anions influence the coordination spheres of metal cations and hence the construction of coordination polymers (CPs). The specific bent geometries of five-membered heterocyclic triazole bridging organic ligands are capable of generating CPs with novel patterns not easily obtained using rigid linear ligands. A multidentate 4-aminotriazole-bridged organic ligand, namely 4-amino-3,5-bis(4,3'-bipyridyl-5'-yl)-4H-1,2,4-triazole (L) has been prepared and used to synthesize two Co(II) coordination polymers, namely poly[[[μ2-4-amino-3,5-bis(4,3'-bipyridyl-5'-yl)-4H-1,2,4-triazole-κ(2)N:N']bis(methanol-κO)cobalt(II)] bis(perchlorate)], {[Co(C22H16N8)2(CH3OH)2](ClO4)2}n, (I), and poly[[μ3-4-amino-3,5-bis(4,3'-bipyridyl-5'-yl)-4H-1,2,4-triazole-κ(3)N:N':N'']dichloridocobalt(II)], [CoCl2(C22H16N8)]n, (II), using CoX2 salts [X = ClO4 for (I) and Cl for (II)] under solvothermal conditions...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Cameron Black, Philip Lightfoot
Vanadium fluorides with novel crystal-chemical features and interesting physical properties can be prepared by solvothermal synthetic routes. The title compound, guanidinium hexafluoridovanadate(III), has a cubic structure (space group Pa-3), exhibiting isolated regular VF6 octahedral units, which are hydrogen bonded to protonated guanidinium moieties. Although the VF6 octahedral units are not linked directly together, there are structural similarities between this crystal structure and those of the wider family of perovskite materials, in particular, hybrid perovskites based on extended ligands such as cyanide...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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