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Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenyl-thia-zolidin-2-iminium bromide.

Gulnara Sh DuruskariAli N KhalilovMehmet AkkurtGunay Z MammadovaTaras ChyrkaAbel M Maharramov
Published in: Acta crystallographica. Section E, Crystallographic communications (2019)
In the cation of the title salt, C9H12N3S+·Br-, the thia-zolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N-H⋯Br hydrogen bonds link the components into a three-dimensional network. Weak π-π stacking inter-actions between the phenyl rings of adjacent cations also contribute to the mol-ecular packing. A Hirshfeld surface analysis was conducted to qu-antify the contributions of the different inter-molecular inter-actions and contacts.
Keyphrases
  • crystal structure
  • ionic liquid
  • molecular dynamics
  • single molecule
  • soft tissue
  • transition metal