The title compound, C11H9F3N4S, was synthesized from 2-(tri-fluoro-meth-yl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one mol-ecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(tri-fluoro-meth-yl)phenyl and tetra-zole], which are twisted by 76.8 (1)° relative to each other because of significant steric hindrance of the tri-fluoro-methyl group at the ortho position of the benzene ring. In the crystal, very weak C-H⋯N and C-H⋯F hydrogen bonds and aromatic π-π stacking inter-actions link the mol-ecules into a three-dimensional network. To further analyse the inter-molecular inter-actions, a Hirshfeld surface analysis, as well as inter-action energy calculations, were performed.
Keywords: DFT calculation; Hirshfeld surface analysis; crystal structure; tetrazole derivative.