issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

December 2022 issue

Highlighted illustration

Cover illustration: A new potassium chloride monohydrate, KCl·H2O, is discovered under pressure. The crystal structure is determined by in situ single-crystal X-ray diffraction and its structure can be explained as the water-incorporated B1-type anhydrous KCl. See Yamashita, Komatsu & Kagi [Acta Cryst. (2022), C78, 749–754].

Halogen, chalcogen, pnictogen and tetrel bonds


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We have analyzed why single crystals of 4-chloro­benzo­nitrile and 4-bromo­benzo­nitrile are com­pliant but 4-iodo­benzo­nitrile is brittle. Geometry-corrected statistical analysis and DFT calculations both suggest that the C—I⋯N≡C halogen bond is stronger, as well as highly directional, com­pared to its bromo and chloro counterparts, which make the iodo crystal brittle.

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A series of 18 cocrystals were obtained through the combination of the heterocyclic mol­ecules imidazolidine-2-thione, 2-mercaptobenzimidazole, 2-mercapto-5-methyl­benz­imidazole, 2-mercaptobenzoxazole, and 2-mercaptobenzo­thia­zole with the common halogen-bond donors 1,2-, 1,3-, and 1,4-di­iodo­tetra­fluoro­benzene, 1,3,5-tri­fluoro­tri­iodo­benzene, and tetra­iodo­ethyl­ene. A rich series of hydrogen-, halogen-, and chalcogen-bonding inter­actions were observed.

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Four isostructural chalcogena­diazole derivatives have been synthesized and characterized using SC-XRD, MEPs and Hirshfeld surfaces. The structural influence and balance between halogen and chalcogen bonds have been systematically analyzed and rationalized.

research papers


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The single-crystal structure of danofloxacin, which crystallized in the zwitterionic form as the dihydrate, is reported for the first time. A database survey revealed that zwitterions are the less common form of fluoro­quinolone anti­biotics.

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Three o-nitro­sul­fonamides and three N-cyclo­amino-o-sul­fan­il­amides have been successfully synthesized and characterized, and the intermolecular interactions analysed, as well as being tested in silico for carbonic anhydrase II (4iwz) and IX (5fl4) inhibitory activities. The results obtained from crystal packing and DFT analysis suggest that the mol­ecules are held together by forces such as hydro­gen bonding and π–π inter­actions.

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The geometry of hydrogen bonds in raffinose pentahydrate and dehydrated tetrahydrate single crystals was studied by time-of-flight neutron diffraction. The rearrangement of water molecules and the decrease in lattice constant c during dehydration were demonstrated.

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A new potassium chloride monohydrate, KCl·H2O, is discovered under pressure. The crystal structure is determined by in situ single-crystal X-ray diffraction and its structure can be explained as the water-incorporated B1-type anhydrous KCl.

Special and virtual issues

Selected special issues published in Acta Crystallographica Section C

Halogen, chalcogen, pnictogen and tetrel bonds: structural chemistry and beyond (May 2023)

Polyoxometalates (November 2018)

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

An interesting virtual collection features Coordination polymers, with an introduction by Len Barbour.

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

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