issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

July 2020 issue

Highlighted illustration

Cover illustration: Computational calculations of an anthracene-based Diels-Alder adduct predicting density functional theory (DFT) optimized geometries in the gas phase are compared in terms of accuracy relative to the solid-state crystal structure and computational cost. See Hillman, Tanski & Roberts [Acta Cryst. (2020), C76, 666-673].

research papers


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Six isostructural crystalline solvates of cele­coxib are reported and the inter­molecular inter­actions involving the solvent mol­ecules are described.

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Computational calculations of an anthracene-based Diels–Alder adduct predicting density functional theory (DFT) optimized geometries in the gas phase are compared in terms of accuracy relative to the solid-state crystal structure and computational cost.

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In the structure of {10,20-bis­[2,6-bis­(oct­yloxy)phen­yl]-5,15-di­bromo­porphinato}copper(II), the appended oct­yloxy groups project over both faces of the por­phy­rin in a self-wrapped assembly.

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Methanol- and temperature-induced dissolution–recrystallization structural transformation (DRST) was observed among two novel CuII com­plexes. This is first time that the combination of X-ray crystallography, mass spectrometry and density functional theory (DFT) theoretical calculations has been used to describe the fragmentation and recombination of a mononuclear CuII com­plex at 60 °C in methanol to obtain a binuclear copper(II) com­plex.

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Reactivity studies of [CoCl2(tren)]Cl and [CoCl2(trien)]Cl towards different amino acids indicate a stronger reactivity and thus greater affinity for cobalt(III) com­plexes towards basic amino acids.

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The crystal structures of four new picolinohydrazonamide derivatives of biological inter­est were determined by X-ray diffraction at 100 K. Synthesis, NMR characterization of the derivatives and their anti­bacterial and anti-yeast activities are presented.

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Crystal structure analyses illustrate the conformational properties of 2-amino-N-(di­methyl­phen­oxy­eth­yl)propan-1-ol derivatives due to different positions of a methyl substituent in the aromatic ring and the presence of a 2-picolinate anion. The change of the methyl-group position influences the geometry of the –O—C—C– linker with respect to the aromatic ring.

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A new ionic penta­nuclear FeIII cluster was synthesized using microvial synthesis methods. Magnetic studies reveal that the com­plex displays dominant anti­ferromagnetic intra­cluster inter­actions between FeIII ions through μ3-oxide bridges.

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The spiro­borate anions [B(TarNH2)2] {TarNH2 is [CH(O)(CONH2)]2} self-assemble via inter­molecular amide hydrogen bonds to form a preserved two-dimensional layer in several tetra­alkyl­ammonium salts, [NR4]+ (R = Et, Pr and Bu), as well as in its sparteinium salt. The cation layers show various degrees of solvation in order to match the metric repeat, which is around 10 × 15 Å per two anions.

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The crystal structures of a new polymorph of dipotassium hydrogen citrate and potassium rubidium hydrogen citrate have been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques.

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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