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Crystal structure and Hirshfeld surface analysis of 1-(2-fluorophenyl)-1H-tetrazole-5(4H)-thione

Authors :
Ali N. Khalilov
Anzurat A. Akobirshoeva
Rizvan K. Askerov
Vladimir K. Osmanov
Abel M. Maharramov
Mehmet Akkurt
Alexander V. Borisov
Source :
Acta Crystallographica Section E: Crystallographic Communications, Vol 76, Iss 7, Pp 1007-1011 (2020)
Publication Year :
2020
Publisher :
International Union of Crystallography (IUCr), 2020.

Abstract

In the crystal of the title compound, C7H5FN4S, the molecules are non-planar, with dihedral angle formed by least-squares planes of tetrazole and benzene rings of 59.94 (8) °. The crystal packing is formed by N—H...S hydrogen bonds, which link the molecules into centrosymmetric dimers with an R 2 2(8) ring motif, and by the offset face-to-face π–π stacking interactions between the benzene rings, which join the dimers into layers parallel to (100). The Hirshfeld surface analysis shows that the most important contributions to the surface contacts are from N...H/H...N (21.9%), S...H/H...S (21.1%), H...H (14.6%), F...H/H...F (11.8%) and C...H/H...C (9.5%) interactions.

Details

ISSN :
20569890
Volume :
76
Database :
OpenAIRE
Journal :
Acta Crystallographica Section E Crystallographic Communications
Accession number :
edsair.doi.dedup.....ba05dc0ec95765f42a55639079800710
Full Text :
https://doi.org/10.1107/s2056989020007033