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Crystal structure and Hirshfeld surface analysis of 1-(2-fluoro-phen-yl)-1H-tetra-zole-5(4H)-thione.

Rizvan K AskerovAbel M MaharramovAli N KhalilovMehmet AkkurtAnzurat A AkobirshoevaV K OsmanovA V Borisov
Published in: Acta crystallographica. Section E, Crystallographic communications (2020)
In the crystal of the title compound, C7H5FN4S, the mol-ecules are non-planar, with dihedral angle formed by least-squares planes of tetra-zole and benzene rings of 59.94 (8) °. The crystal packing is formed by N-H⋯S hydrogen bonds, which link the mol-ecules into centrosymmetric dimers with an R 2 2(8) ring motif, and by the offset face-to-face π-π stacking inter-actions 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%) inter-actions.
Keyphrases
  • crystal structure
  • computed tomography
  • data analysis