issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

July 2024 issue

Highlighted illustration

Cover illustration: With the currently avalaible 3D ED data it is possible to observe details of electrostatic potential deformations due to chemical bonding in organic crystals. The deformation signal is strong enough to see the benefits of using a more accurate potential model (TAAM) in achieving a better fit of the model to the experimental data. See Kumar, Jha, Olech, Goral, Malinska, Woźniak & Dominiak [Acta Cryst. (2024), C80, 264–277]. (Part of the collection Advances in electron diffraction for structural characterization)

letters to the editor


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Rebuttal to a section of the Acta Crystallographica Section C article by Raymond and Girolami on our Journal of the American Chemical Society and Organometallics articles focusing on the reaction of [(Cp*Rh)3(μ-OH)3]+ with 1-methyl­thymine at pH 10 to synthesize [RhI1-N3-1-MT)2]2[(Cp*Rh)2(μ-OH)3]3OH.

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Response to a rebuttal [Chen et al. (2024). Acta Cryst. C80, 254–257] concerning a section of an article in Acta Crystallographica Section C [Raymond & Girolami (2023). Acta Cryst. C79, 445–455].

electron diffraction


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Exciting developments are unfolding in the realm of chemical crystallography, especially with the profound impact of electron diffraction and the remarkable progress it has witnessed in recent years.

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With the currently avalaible 3D ED data it is possible to observe details of electrostatic potential deformations due to chemical bonding in organic crystals. The deformation signal is strong enough to see the benefits of using a more accurate potential model (TAAM) in achieving a better fit of the model to the experimental data.

research papers


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The crystal structures of methyl­ene and ethyl­ene bis­(tri­fluoro­methane­sulfonate) are reported, which represent the first crystallographic characterization of a geminal and vicinal bis­(tri­fluoro­methane­sulfonate) ester.

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Mol­ecular dynamics techniques have been employed to model the behaviour of potassium perfluoro­butyl­sulfonate (PFBS) at the n-hexa­ne/water inter­face, aiming to investigate the efficacy of short-chain fluoro­carbon surfactants in enhancing oil recovery.

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2-Amino­malonic acid is particularly inter­esting for the synthesis of peptides and amino acids due to its two carboxyl groups. The crystal structure reported here is the first single-crystal X-ray diffraction measurement of this com­pound or one of its salts.

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β-Pinene is remarkably more reactive toward butyl­lithium·TMEDA than α-pinene, rapidly yielding the allyl­lithium·TMEDA complex, which preferentially crystallizes in the racemic form even from 92% ee solutions. Pinenyllithium·TMEDA is monomeric, with structural features that avoid both the Li–[(all­yl)–Li]n– and Li–[π–Li]n–π– modes of aggregation common to allyl­lithiums.

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Two salts of 2-amino-3-methyl­pyridine with fumaric and 5-chlorosalicylic acid were prepared and analysed by Hirshfeld surface and frontier mol­ecular orbital analysis. An in-silico ADME study predicts that both salts will exhibit good pharmacokinetic properties and druglikeness.

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Analysis of the structures of [Pd2I2([18]aneN2S4)](I)2·(I2)5 and [H2([2.2.2]cryptand)](I3)(I)(I2)2.5·CH2Cl2 identify some of the factors responsible for the structural features of extended polyiodides.

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This research focuses on the synthesis and structural characterization of three new RuII polypyridyl com­plexes containing α-di­imine ligands with one PF6 counter-ion. The investigation employs a combination of spectroscopic and X-ray diffraction methods to characterize the com­plexes.

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The crystal structure of methyl 2-acetamido-2-de­oxy-β-D-gluco­pyranosyl-(1→4)-2-acetamido-2-de­oxy-β-D-gluco­pyran­oside (methyl β-chitobioside) was determined and compared to those of several structurally-related mono- and disaccharides. Conformational disorder was observed in the exocyclic –CH2OH side chain on one of the two βGlcNAc residues, which was modelled as a two-state exchange between equally abundant gg and gt conformers.

Collections

Most recent collection

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

Exciting upcoming collection

Advances in Electron Diffraction for Structural Characterization (2024) - Submit

Selected previous collections

Polyoxometalates (November 2018)

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the collections page.

An interesting collection of previously published articles features Coordination polymers, with an introduction by Len Barbour.

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