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Journal logoSTRUCTURAL
ISSN: 2053-2296

January 2017 issue

Highlighted illustration

Cover illustration: The role of halogen bonding, i.e. C-I...N and C-I...[pi], as a major inter­molecular force is investigated in the crystal structures of three iodo­imidazole derivatives. See Nwachukwu, Bowling & Bosch [Acta Cryst. (2017), C73, 2-8].


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The evolution of Acta Crystallographica Section C is progressing steadily and features an increasing number of papers that include a broader spectrum of science in the discussion in addition to the crystal structure determinations. The Scopus CiteScore for the journal, which was 0.57 in 2015, is showing an interim value of 3.56 for 2016 at time of writing.

research papers

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The role of halogen bonding, i.e. C—I⋯N and C—I⋯π, as a major inter­molecular force is investigated in the crystal structures of three iodo­imidazole derivatives.

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The ability of sulfamethazine (SMZ) to form solvates has been investigated. Both pyridine and 3-methyl­pyridine form solvates with SMZ in 1:1 molar ratios. The solvent mol­ecules in both structures play an active part in strong inter­molecular inter­actions, thereby contributing significantly to the stability of both structures.

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The crystals of two new salts in the DL-norvaline–maleic acid system provide examples of different mol­ecular packing of the mol­ecular building blocks, which are either the same, or differ merely by protonation.

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In 1,2-O-cyclo­hexyl­idene-myo-inositol, the hy­droxy groups at positions 4 and 5 are in a trans configuration and a rationale is suggested for the difficulties in synthesizing 1,2;4,5-di-O-cyclo­hexyl­idene-myo-inositol. The calculated structure was very similar to that of the experimental structure. Hirshfeld surface analysis with fingerprint plots demonstrated that the O—H⋯O inter­actions are the major inter­molecular inter­actions. Lattice energy calculations suggested that dispersion is the major contributor to the crystal packing.

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Three closely-related tetra­cyclic dibenzoazepine derivatives, two of them dibenzo­thia­zoloazepinones and the third a benzoazepinoquinolone, all show different mol­ecular conformations, different patterns of inter­molecular hydrogen bonding and different modes of supra­molecular aggregation. One crystallizes as a kryptoracemate in the space group P21, and the other two as true racemates in centrosymmetric space groups.

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To explore the coordination behaviour of the allyl derivatives of thia­diazo­les, such as 5-methyl-N-(prop-2-en-1-yl)-1,3,4-thia­diazol-2-amine (Mepeta) and 5-[(prop-2-en-1-yl)sulfan­yl]-1,3,4-thia­diazol-2-amine (Pesta) with respect to diverse copper(I) salts, we report herein the syntheses and structures of five new π-complexes. The influence of the ligand coordination mode on the rare case of a CuI⋯FSiF52− bond is also highlighted.

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The crystal structure of the coproporphyrin I RuII complex catena-poly[[carbonyl­ruthenium(II)]-μ-2,7,12,17-tetra­kis­[2-(eth­oxy­carbon­yl)eth­yl]-3,8,13,18-tetra­methyl­porphyrinato] has been determined from high-resolution synchrotron powder diffraction data. The RuII centre is coordinated by four N atoms in a basal plane, and by axial C and O atoms in a distorted octa­hedral geometry. Self-assembly of the mol­ecules during crystallization gives one-dimensional polymeric chains.

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The reactions of benzoyl iso­thio­cyanate with 3,4-di­meth­oxy­aniline and 1-amino­propan-2-ol yielded two novel 1-benzoyl­thio­urea derivatives. In both structures, intra­molecular O—H⋯N hydrogen bonding is present, forming six-membered pseudo-rings that are quasi-aromatic and inter­act with phenyl rings and with each other via stacking-type inter­actions. Inter­molecular hydrogen bonds result in the formation of centrosymmetric dimers or one-dimensional chains. C—H⋯(O,S) inter­actions additionally reinforce the three-dimensional structure of both compounds.

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Two new B,P,N-containing compounds were synthesized via simple reactions and were structurally characterized. Inter­molecular hydrogen bonds link the independent mol­ecules into supra­molecular networks.

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In the series of hydrogen-bonded structures of the alkaline earth metal (Mg, Ca, Sr and Ba) complexes with (4-amino­phen­yl)arsonic acid, with the exception of the Mg salt, all members form one-dimensional coordination polymers. Hydrogen-bonding inter­actions give overall three-dimensional supra­molecular structures which, in the case of the Sr and Ba complexes, include π–π ring inter­actions.

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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