issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

March 2020 issue

Highlighted illustration

Cover illustration: Chemists of the late 19th century, including Alfred Werner, prepared salts containing either green or violet cations of com­position [CoCl2(en)2]+ (en is ethyl­enedi­amine); we now refer to these as trans-di­chloro and cis-di­chloro species. We have discovered a third salt, purple in color, containing cations of the same elemental com­position and whose asymmetric unit com­position is [CoCl2(en)2]2Cl2·3H2O. See Lalancette & Bernal [Acta Cryst. (2020), C76, 298-301].

research papers


link to html
The synthesis of a novel N-alkyl­ated [1,5]di­thio­cine from 3-amino­pyridine and 2-mercapto-3-meth­oxy­benzaldehyde is reported, together with a structural and com­putational analysis of the unexpected product.

link to html
The supra­molecular features of the crystal structures of a series of flavanones and chalcones are discussed using the Hirshfeld surface approach, together with a lattice energy analysis and electronic mol­ecular properties based on DFT global reactivity descriptors.

link to html
The crystal structure of a new cocrystal of carbamazepine and DL-tartaric acid obtained by liquid-assisted grinding was solved by synchrotron powder X-ray diffraction. The starting structural model was generated by a Monte-Carlo simulated annealing method. The final structure was obtained through Rietveld refinement and an energy minimization simulation was used to estimate the H-atom positions.

link to html
The crystal structures of three phases of [(C2H5)4N][ReS4] were determined by single-crystal X-ray diffraction analysis at different temperatures.

link to html
Three novel manganese com­plexes have been synthesized using solvothermal methods. Two are tetra­nuclear manganese clusters, while the third has a one-dimensional network based on tetra­nuclear building units. All three com­plexes display favourable electrochemiluminescence (ECL) properties.

link to html
The formation of a previously unknown higher hydrated magnesium carbonate, MgCO3·6H2O, was confirmed. Its crystal structure differs from the other known magnesium carbonates significantly, but it exhibits similarities to NiCO3·5.5H2O.

link to html
The same principal inter­molecular motifs, i.e. triple-hydrogen-bonded chains of an alternating sequence of two symmetry-independent mol­ecules, have been found in the structures of 6-amino­thio­cytosine and two of its solvates. In all three structures, the cytosine mol­ecule forms infinite chains along the [100] direction.

link to html
A study, performed on a reduced sampling of the whole Z′ = 4 population in the CSD (∼300 cases accounting for ∼7% of the 4861 entries in the database), showed that ∼8% of the analyzed sample (24 cases) presented in their asymmetric units pseudosymmetries which resemble, with surprising accuracy, the disposition of real symmetry elements in 3D space groups.

link to html
A new iridoid glycoside with a rare structure having a glycosyl moiety at C-3 was obtained from Lonicera saccata, and its structure was established by spectroscopic methods and single-crystal X-ray diffraction. Its cytotoxic activity was evaluated by the MTT method.

link to html
A seven-membered ring with two peroxide groups adopts a twist-chair conformation in three 7,8,11,12-tetra­oxa­spiro­[5.6]dodecane-9,10-di­amines. Halogen atoms and their positions have a slight effect on the geometric parameters, stereoelectronic effects and crystal packing of these com­pounds, so that the twist-chair conformation of the tetra­oxepane ring remains unchanged.

link to html
The crystal structure of methyl 2-acetamido-2-de­oxy-β-D-gluco­pyranosyl-(1→4)-β-D-manno­pyran­oside monohydrate was determined and com­pared with those of structurally related mono- and disaccharides. Hydrogen bonding in the N-acetyl side-chain introduces systematic changes in the N—H and C=O bond lengths that were recapitulated by density functional theory calculations.

link to html
Chemists of the late 19th century, including Alfred Werner, prepared salts containing either green or violet cations of com­position [CoCl2(en)2]+ (en is ethyl­enedi­amine); we now refer to these as trans-di­chloro and cis-di­chloro species. We have discovered a third salt, purple in color, containing cations of the same elemental com­position and whose asymmetric unit com­position is [CoCl2(en)2]2Cl2·3H2O.

link to html
Two novel com­pounds, namely, K2Mn3(H2O)2[P2O7]2 and KMn(H2O)2[Al2(PO4)3], are members of the A2M3(H2O)2[P2O7]2 and AM2+(H2O)2[M3+2(PO4)3] morphotropic series with atoms of alkali (A) and first-row transition (M) metals. A study of the magnetic susceptibility of KMn(H2O)2[Al2(PO4)3] revealed its paramagnetic behaviour.

addenda and errata


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?

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds