issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

June 2018 issue

Highlighted illustration

Cover illustration: Two concomitant polymorphs of a ruthenium complex were crystallized. The colour of both crystals was orange but the shapes, as well as the crystal structures, were different. The Hirshfeld surface and fingerprint plot analysis of both isomers satisfactorily explained the difference in melting points. See Traven, Turel, Koziskova, Bucinský & Kozísek [Acta Cryst. (2018), C74, 683-689].

research papers


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A carboxyl-functionalized imidazolium chloride has been synthesized and characterized by a variety of experimental techniques. In the crystal structure, cations and anions are organized by a combination of supra­molecular C—H⋯Cl, C—H⋯O, and O—H⋯Cl inter­actions to build a three-dimensional hydrogen-bonded network. The compound shows a short-lived blue fluorescence and a long-lived green phospho­rescence.

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Three asymmetric 3,5-bis­(aryl­idene)piperidin-4-one derivatives (BAPs) were synthesized and their structures elucidated by single-crystal X-ray diffraction. Preliminary evaluations were conducted on their cytotoxicities against HepG2, THP-1 and LO2.

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A new unsymmetrical s-tetra­zine derivative has improved stability and detonation properties due to the introduction of a hy­droxy group, which increases the number of hydrogen-bond inter­actions. This study demonstrates that the performance of an explosive can be optimized through structural modification.

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Crystal structures of the [La2{(2,6-iPr2C6H3-O)2POO}5(OH)(H2O)2]·2(hexa­ne) and [Nd2{(2,6-iPr2C6H3-O)2POO}4(OH)(H2O)4]+[(2,6-iPr2C6H3-O)2POO]·2(hepta­ne) complexes bearing both bis­(2,6-diiso­propyl­phen­yl) phos­phate and hydroxide ligands exhibit intra- (La) or inter­molecular (Nd) O—H⋯O hydrogen bonds. The neodymium complex demonstrates catalytic activity in 1,3-diene polymerization.

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Two concomitant polymorphs of a ruthenium complex were crystallized. The colour of both crystals was orange but the shapes, as well as the crystal structures, were different. The Hirshfeld surface and fingerprint plot analysis of both isomers satisfactorily explained the difference in melting points.

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A new polymorph of cisapride monohydrate was obtained and characterized by single-crystal X-ray diffraction. The mol­ecular conformations, inter­molecular inter­actions, Hirshfeld surface analysis, crystal habit and relative stability are compared between the new and a previously reported polymorph.

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Structures are reported for two inter­mediates and one product along a synthetic pathway to highly substituted 6-(1H-benzo[d]imidazol-1-yl)-5-nitrosopyrimidin-2-amines. Inter­mediates for two such products crystallize as dimethyl sulfoxide solvates.

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Two hydrazones exhibit zigzag chains inter­connected through noncovalent contacts. A qu­anti­tative analysis of the inter­molecular inter­actions in the crystal structures was performed. The results of anti­bacterial and anti­oxidant activity evaluation indicated that the compounds show significant activity against Gram negative Escherichia coli strain.

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An analysis and classification of the 2925 neutral organic two-component mol­ecular complexes (binary cocrystals) in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient.

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The crystal structures of hydro­thermally synthesized α- and β-RbAl(HAsO4)2, α- and β-CsFe(HAsO4)2, RbAl2As(HAsO4)6 and CsFe2As(HAsO4)6 were solved by single-crystal X-ray diffraction. They adopt one known and two novel related structure types, one of which contains AsO6 octa­hedra assuming the topological role of M3+O6 octa­hedra.

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Two new organic–inorganic hybrid sodium halides based on the piperazinediium dication have been synthesized, with C4H12N2·NaI3 presenting a three-dimensional perovskite structure and 3C4H12N2·NaI4·3I·H2O showing a three-dimensional hydrogen-bonded supra­molecular network.

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The structures of one- and two-dimensional cobalt coordination polymers based on 3,5-di-tert-butyl­dioxolene and 1-hy­droxy-1,2,4,5-tetra­kis­(pyridin-4-yl)cyclo­hexane are reported. Variable-temperature single-crystal X-ray diffraction studies suggest that the one-dimensional chain compound exhibits the onset of a temperature-driven valence tautomeric transition around room temperature.

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The stoichiometry, structures and properties of cocrystals of the anti­malarial drug 11-aza­artemisinin (11-Aza) with trans-cinnamic acid (1:1 ratio), maleic acid (1:1 and 2:1 ratios) and fumaric acid (2:1 ratio) are reported. All the structures involve R_{2}^{2}(8) heterosynthons between the 11-Aza lactam functionality and the alkenoic acid with short C=O⋯H—O hydrogen bonds.

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The three-dimensional [Er(H5btp)]·2.5H2O (H5btp is 5′-phosphono-[1,1′-biphen­yl]-3,3′,5-tri­phospho­nate) network can be prepared using three distinct synthetic approaches [solvo(hydro)­thermal, microwave-assisted and one-pot], with the crystallite size varying according to the method employed.

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The structural differences of two non-isomorphous dibromidopalladium and dibromidoplatinum complexes have been studied by Hirshfeld surface analysis and fingerprint plots.

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The tetra­phenyl­ethyl­ene dianion (C2Ph42−) exhibits the bis-η3-allyl coordination mode in the Sc complexes [Na(18-crown-6)(THF)2][Sc(η6-C2Ph4)2]·2(THF) and [(1,3-Ph2C5H3)Sc(η6-C2Ph4)(THF)]·0.5(toluene). NMR studies of the [Sc(C2Ph4)2] complex anion are presented. A novel scandium ate complex, [K(THF)2]2[(1,3-Ph2C5H3)2Sc2(C14H10)3]·THF, has a two-dimensional coordination polymer structure and demonstrates both the η6 and μ233 coordination modes of the anthracenide ligand.

Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

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

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