Polymorphism of bis-(1,3-benzo-thia-zol-2-yl) tri-thio-carbonate

Acta Crystallographica. Section E, Crystallographic Communications
Kevin KafutaManuel Alcarazo

Abstract

The polymorphism of the title compound, C15H8N2S5, is reported, in which the (syn,syn) and (syn,anti) conformers simultaneously crystallized from a chloro-form solution. The complete mol-ecule of the (syn,syn) form is generated by a crystallographic twofold axis. The geometries of both conformers are compared in detail, revealing no significant differences in bond lengths, despite different bond angles because of the conformational changes. Analysis of the inter-molecular inter-actions, aided by Hirshfeld surfaces, shows distinctive S⋯S and S⋯N contacts only for the (syn,anti) conformer. Aromatic π-π-stacking inter-actions are found for both conformers, which occur for the (syn,anti) conformer between pairs of mol-ecules, but are continuous stacks in the (syn,syn) conformer. Non merohedral twinning was found for the crystal of the (syn,anti) conformer used for data collection.

References

Nov 9, 2007·Acta Crystallographica. Section C, Crystal Structure Communications·Allen MambandaOrde Q Munro
Jan 1, 2007·Acta Crystallographica. Section E, Structure Reports Online·Wolfgang G WeberLeigh Loots
May 2, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Santiago Alvarez
Apr 8, 2014·Acta Crystallographica. Section C, Structural Chemistry·Subramanya PingaliFlorastina Payton-Stewart
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Mar 27, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Julia A SchneiderDmitrii F Perepichka
Jul 2, 2015·Journal of the American Chemical Society·Garazi TalaveraManuel Alcarazo
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Sep 20, 2018·Journal of the American Chemical Society·Zixuan HuangJiangtao Xu
Jun 7, 2019·Chemistry : a European Journal·Kai F G AvereschManuel Alcarazo

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Methods Mentioned

BETA
electron diffraction
X-ray
NMR

Software Mentioned

CrystalExplorer17

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