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Updated: Feb 9, 2026
High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
Crystal structure and Hirshfeld analysis of 2-(5-bromo-thio-phen-2-yl)aceto-nitrile
Ted M Pappenfus1, Tiana L Wood1, Joseph L Morey1
1Division of Science and Mathematics, University of Minnesota, Morris, MN 56267, USA.
Abstract:
The title compound, C6H4BrNS, crystallizes in the space group P21/n with one complete mol-ecule in the asymmetric unit. The non-H atoms are nearly planar (r.m.s for non-H atoms = 0.071 Å), with the nitrile group oriented anti-periplanar with respect to the thio-phene S atom. Inter-molecular Type I centrosymmetric Br⋯Br halogen inter-actions are present at a distance of 3.582 (1) Å and with a C-Br⋯Br angle of 140.7 (1)°. Additional weaker C-H⋯N, C-H⋯S, and S⋯π inter-actions are also present. A Hirshfeld analysis indicates Br⋯Br inter-actions comprise only 1.9% of all the inter-atomic contacts.
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