forthcoming articles in Acta Crystallographica Section B

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science.

See also Forthcoming articles in all IUCr journals.

Accepted 15 June 2015

Alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds

V. Sidey

Synopsis: The relationship between the bond valence s and the thermal expansion rate of chemical bonds (dr/dT) has been closely approximated by using the alternative three-parameter empirical model (dr/dT) = (u + vs)-1/w, where u, v and w are the refinable parameters.

Accepted 10 June 2015

Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis

A. Direm, A. Altomare, A. Moliterni and N. Benali-Cherif

Synopsis: The synthesis and structural study of three new proton transfer compounds containing amino acids are reported. Hydrogen bonding and intermolecular interactions are studied by means of the graph-set theory and the Hirshfeld surface analysis.

Accepted 9 June 2015

From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability

Z.-H. Zhang, Q. Zhang, Q.-Q. Zhang, C. Chen, M.-Y. He, Q. Chen, G.-Q. Song, X.-P. Xuan and X.-F. Huang

Synopsis: Ternary `salt co-crystals' were established by virtue of chemical and geometrical arguments, which give evidence that cocrystallization of multiple active pharmaceutical ingredients (APIs) could improve the solubility and bioavailability of lomefloxacin.

Accepted 5 June 2015

Is there any point in making co-crystals?

C. Aakeroy

Accepted 4 June 2015

Crystal structure and phase transition in (NH4)3WO2F5: from dynamic to static orientational disorder

A. Udovenko and N. Laptash

Synopsis: Cubic (NH4)3WO2F5 = (NH4)3[WO2F4]F exhibits a structural phase transition from dynamic to static orientational disorder. Dynamic disorder with the escape of a tungsten atom on the cuboctahedron enables the O and F atoms to be identified on a local scale and determine the real geometry of the cis-WO2F4 octahedron.

Accepted 31 May 2015

How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling

A. Carletta, A. Tilborg, L. Moineaux, J. de Ruyck, L. Basile, L. Salerno, G. Romeo, J. Wouters and S. Guccione

Synopsis: Single-crystal structures of imidazole-based inhibitors of heme-oxygenase are presented and analysed in-depth. Conformational data from crystallography, quantum mechanics analysis, and from molecular docking are in good agreement.

Accepted 27 May 2015

Anomalous X-ray diffraction study of Pr-substituted BaCeO3 - [delta]

J. F. Basbus, A. Caneiro, L. Suescun, D. G. Lamas and L. V. Mogni

Synopsis: The effect of Pr on the crystal structure of BaCe1 - xPrxO3 - [delta] was studied. Anomalous X-ray diffraction (AXRD) was used to determine the Pr occupancy in Ba and Ce sites. The structural parameters were correlated with H-ionic conductivity and electron transport.

Accepted 6 May 2015

Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics

T. E. Souza, I. M. L. Rosa, A. O. Legendre, D. Paschoal, L. J. Q. Maia, H. F. Dos Santos, F. T. Matins and A. C. Doriguetto

Synopsis: Single crystals of three N-benzylideneaniline derivatives containing electron-push-pull groups have been grown. Two crystallize in non-centrosymmetric space groups with molecular skeletons of high planarity. Quantum-mechanical calculations strengthen the potential non-linear optical application of the compounds obtained.

Accepted 28 April 2015

Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation

A. Tilborg, A. Carletta and J. Wouters

Synopsis: A new organic salt involving trimethoprim, an active pharmaceutical ingredient (API), is formed and characterized by X-ray diffraction techniques. The two-dimensional ab initio conformational study supported the results obtained from the solid-state survey.

Accepted 20 April 2015

Salt screening of ciprofloxacin and rule of salt forming

G. Zhang, L. Zhang, D. Yang, N. Zhang, L. He, G. Du and Y. Lu

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