forthcoming articles

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

See also Forthcoming articles in all IUCr journals.

Accepted 21 June 2016

Crystal structure prediction of rigid molecules

Methods and results are presented for the crystal structure prediction of rigid molecules using force fields.

Accepted 16 June 2016

Br⋯Br and van der Waals interactions along a homologous series: crystal packing of 1,2-di­bromo-4,5-di­alkoxybenzenes

The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br2C6H2(OCnH2n + 1)2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography.

Accepted 8 June 2016

Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study

The synthesis, characterization, structural analysis and fluorescence properties of two rhodamine 6G derivatives are described. A single-crystal in-situ reaction study is presented, carried out by fluorescence methods, which enabled the `opening' of the spiro­lactam ring in the solid phase.

Accepted 7 June 2016

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tri­cyano-1,4-dithiino[c]-iso­thiazole

A putative crystal structure of tricyano-1,4-dithiino[c]-isothiazole with a layered packing motif is close in energy to the experimentally observed structure and is predicted to possess better electronic and optical properties.

Accepted 30 May 2016

Modulated crystal structure of InMo4O6

Tetragonal InMo4O6 is a metal-rich compound with infinite chains of edge-sharing Mo6 clusters; the (3 + 1)-dimensional modulated structure hosts In6 and In7 oligomers in channels along [001] – this leads to two different kinds of disorder.

Accepted 25 May 2016

Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals

Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals).

Accepted 19 May 2016

Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules

Molecular organization in unsolvated crystals of ester derivatives of glycyrrhetinic acid reproduces well two preferred modes of self-assembly in solvates of glycyrrhetinic acid and carbenoxolone.

Accepted 17 May 2016

On the effective ionic radii for ammonium

A set of effective ionic radii corresponding to different coordination numbers (CNs) and compatible with the radii system by Shannon [Acta Cryst. (1976), A32, 751–767] has been derived for ammonium: 1.40 Å (CN = IV), 1.48 Å (CN = VI), 1.54 Å (CN = VIII) and 1.67 Å (CN = XII).

Accepted 13 May 2016

Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods

Route to high-accuracy crystal energy landscapes: From the sixth blind test challenge for crystal structure prediction we compile the POLY59 benchmark set and demonstrate the successful application of modern dispersion-corrected density functional approximations.

Accepted 13 May 2016

Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.

Accepted 7 May 2016

Growth, morphology, structure and character­ization of L-histidinium di­hydrogen arsenate orthoarsenic acid single crystal

Hirshfeld surface analysis, piezoelectricity and ferroelectricity are reported for the first time in L-histidinium dihydrogen arsenate orthoarsenic acid (LHAS) single crystals.

Accepted 4 May 2016

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, René de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W. M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T. de Jong, John Kendrick, Niek J. J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J. J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom
The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.

Accepted 2 May 2016

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts, and the roles of ammonium ions in the crystal structure formation are reported.

Accepted 29 April 2016

Structure and topology of three-dimensional hydrocarbon polymers

A new family of three-dimensional hydrocarbon polymers with no known structural analogs which are more energetically favorable than benzene is proposed.

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