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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

December 2014 issue

Highlighted illustration

Cover illustration: The structures of 2-(furan-2-yl)-1-(furan-2-ylmeth­yl)-1H-benzimidazole, its hydro­chloride monohydrate, and the hydro­bromide salt of 5,6-dimethyl-2-(furan-2-yl)-1-(furan-2-ylmeth­yl)-1H-benzimidazole exhibit a combination of [pi]-[pi] and C-H...[pi] inter­molecular inter­actions. DFT calculations were used to estimate the strength of these inter­actions. See Geiger, Geiger & Deck [Acta Cryst. (2014), C70, 1125-1132].

research papers


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Tetra­butyl­ammonium tetra­chlorido­aluminate benzene hemisolvate crystallizes with discrete cations, anions and solvent mol­ecules, and the benzene mol­ecule is located on a centre of inversion. Tetra­ethyl­ammonium tetra­chlorido­aluminate also crystallizes with discrete cations and anions, and forms crystals which appear trigonal but are actually ortho­rhom­bic. With the additional reflections of the second and third domains of this nonmerohedral twin, a trigonal lattice is emulated, although the correct crystal system is ortho­rhom­bic.

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The title compound is analysed for comparison with the crystal structures of two homologues which have varying alk­oxy groups at the 2- and 7-positions of the naphthalene ring. Naphthalene analogues bearing 4-phen­oxy­benzoyl groups at the 1- and 8-positions of the naphthalene ring normally show C2 symmetry affording anti conformers, but the formation of effective C—H⋯π inter­actions between 4-phen­oxy­benzoyl groups induces adoption of the syn conformer.

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In two new mononuclear mixed-ligand ZnII complexes, the ZnII cation of one is octa­hedrally coordinated by two chelating pyridine-2,5-di­carboxyl­ate ligands and by two water mol­ecules in a distorted octa­hedral geometry, while that of the second is coordinated by a tridentate pyridine-2,6-di­carboxyl­ate dianion and by two N-(pyridin-4-ylmethylidene)hydroxylamine mol­ecules in a distorted C2-symmetric trigonal bipyramidal coordination geometry. [OK?]

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A lead(II) compound, prepared by the reaction of Pb(NO3)2 with 4,4′-oxybis(benzoic acid) in H2O, possesses a 3,4-connected two-dimensional network with the point symbol {53}2{54.82}. The compound exhibits a fluorescence emission in the solid state at room temperature.

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The structures of 1-meth­oxy-4-[(phenyl­selan­yl)meth­yl]benzene and 1-nitro-4-[(phenyl­selan­yl)meth­yl]benzene differ in that the former contains an electron-rich aromatic ring and the latter contains an electron-deficient aromatic ring. Both adopt conformations which allow for σC—Se–π hyperconjugation, though the effects of this are not strong enough to be manifested in measurable differences in the structural parameters.

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A cocrystal, obtained from Drimys winteri, is composed of two isomeric drimane sesquiterpene lactones, namely valdiviolide and 11-epivaldiviolide, neither of which has been reported in the crystal form. Both diastereoisomers present three chiral centres at sites 5, 10 and 11, with an SSR sequence in (Ia) and an SSS sequence in (Ib).

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7-Cyclo­propyl-2′-de­oxy­tubercidin, a carbocyclic side-chain derivative of 7-de­aza-2′-de­oxy­adenosine, exhibits an anti glycosylic bond conformation.The furan­ose group shows a twisted C1′-exo sugar pucker (S-type), the orientation of the exocyclic C4′—C5′ bond is -ap (trans) and the cyclo­propyl substituent points away from the nucleobase (anti orientation). Within the three-dimensional extended crystal structure, the individual mol­ecules are stacked and arranged into layers, which are highly ordered and stabilized by hydrogen bonding.

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The mixed organic–inorganic salt 4-(3-aza­niumylprop­yl)morpholin-4-ium hydrogen oxalate forms an assembly of ionic components which are stabilized through a series of hydrogen bonds and charge-assisted inter­molecular inter­actions.

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The structures of 2-(furan-2-yl)-1-(furan-2-ylmeth­yl)-1H-benzimidazole, its hydro­chloride monohydrate, and the hydro­bromide salt of 5,6-dimethyl-2-(furan-2-yl)-1-(furan-2-ylmeth­yl)-1H-benzimidazole exhibit a combination of π–π and C—H⋯π inter­molecular inter­actions. DFT calculations were used to estimate the strength of these inter­actions.

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The synthesis of two new PtIV and AuIII structures with 2,2′-dipyridylamine (Hdpa) and its anionic deprotonated derivative (dpa) are reported and compared. In the synthesis of the AuIII complex, an excess of Hdpa acts as a base, deprotonating the coordinating dipyridylamine.

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A cadmium(II) complex, prepared by reaction of Cd(NO3)2·6H2O with 5-nitro­benzene-1,3-di­carb­oxy­lic acid and 1,3-bis­(2-methyl-1H-imidazol-1-yl)benzene in H2O, possesses a twofold inter­penetrating 3,5-connected network with the {42.65.83}{42.6} topology. The compound exhibits fluorescence emissions in the solid state at room temperature.

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A comparison of 5,10- and 5,15-di­bromo­porphyrins indicates differences in the contributions of individual macrocycle distortion modes.

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The P=S bond lengths, and the N⋯S distances in N—H⋯S=P hydrogen bonds are studied considering two new thio­phospho­ramide structures with P(S)[N]3 and P(S)[O]2[N] skeletons and their analogous compounds deposited in the Cambridge Structural Database.

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The second-order phase transition in 4-chloro-3-nitro­aniline and 4-iodo-3-nitro­aniline is characterized by the single-crystal X-ray structure determination of the respective isostructural phases as well as by Raman spectroscopy and differential scanning calorimetry.

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Two new bicyclic mol­ecular scaffolds have been synthesized that represent privileged structural motifs for the design of bioactive ligands with potential for targeting, for example, G protein-coupled receptors. The important structural features of the two compounds are that one structure has two mol­ecules per asymmetric unit and the second structure is disordered over two possible positions.

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A one-dimensional cyanide-bridged coordination polymer has been synthesized by the reaction of Tb(NO3)3·6H2O with 3,4,7,8-tetra­methyl-1,10-phenanthroline (tmphen) and Cs3[Mo(CN)8]·4H2O at room temperature. X-ray diffraction analysis reveals that the compound consists of one-dimensional chains in which [Tb(tmphen)2(DMF)(H2O)]3+ and [MoV(CN)8]3− units are linked in an alternating fashion through bridging cyanide ligands. Magnetic investigations show that ferromagnetic inter­actions exist in the compound.

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The crystal structure of a homochiral P-stereogenic bis­phosphine has been determined and compared with its previously reported bis­phosphine oxide analogue.

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In a one-dimensional ZnII coordination polymer incorporating benzene-1,4-di­carboxyl­ate, aqua and 1,3-bis­[(pyridin-3-yl)meth­oxy]benzene ligands, (aqua)O—H⋯N hydrogen-bonding inter­actions induce the formation of one-dimensional helical chains which are inter­linked through (aqua)O—H⋯O hydrogen-bonding inter­actions, producing two-dimensional corrugated sheets.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

The Structural Chemistry of Homogeneous and Heterogeneous Catalysts

NMR Crystallography

Full details are available on the special issues page.

The latest virtual issue, featuring Coordination polymers and with an introduction by Len Barbour, was published in July 2014.

What are the 'most read' articles from the recent special issues?

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