Acta Crystallographica Section B

Structural Science

Volume 56, Part 5 (October 2000)

research papers

Acta Cryst. (2000). B56, 822-827 [ doi:10.1107/S0108768100003773 ]

Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile

D. Britton, W. E. Noland and M. J. Pinnow

Abstract: The title compounds are isomorphous, with two half-molecules in the asymmetric unit of a monoclinic unit cell in the space group C2/m. For the chloro compound: a = 18.0525 (8), b = 20.7374 (10), c = 3.8334 (2) Å, [beta] = 101.143 (1)°; for the bromo compound: a = 18.2269 (15), b = 21.349 (2), c = 3.9663 (3) Å, [beta] = 101.446 (2)°. The dominant intermolecular interactions are between halogen atoms rather than between halogen and nitrile, as is the case in the corresponding 2,4,6-trihalobenzonitriles. The molecules pack into layers with a fourfold pseudosymmetry. The pseudosymmetry appears to be the consequence of halogen-halogen intermolecular interactions.

Keywords: Isomorphism; Pseudosymmetry; Halogens.