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

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, β = 101.143 (1)°; for the bromo compound: a = 18.2269 (15), b = 21.349 (2), c = 3.9663 ...

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Veröffentlicht in:Acta crystallographica. Section B, Structural science Structural science, 2000-10, Vol.56 (5), p.822-827
Hauptverfasser: Britton, Doyle, Noland, Wayland E., Pinnow, Matthew J.
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Sprache:eng
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Zusammenfassung: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, β = 101.143 (1)°; for the bromo compound: a = 18.2269 (15), b = 21.349 (2), c = 3.9663 (3) Å, β = 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.
ISSN:0108-7681
1600-5740
DOI:10.1107/S0108768100003773