Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 8 (August 2006)

organic compounds

 

3,5-Dichloro-4-cyanobenzoic acid: two polymorphs and the 0.25-hydrate, exhibiting two-dimensional ribbons and nets involving hydrogen-bonding and intermolecular ClN interactions

D. Britton

Abstract: Two polymorphs of 3,5-dichloro-4-cyanobenzoic acid, C₈H₃Cl₂NO₂, viz. triclinic and monoclinic, and its 0.25-hydrate, C₈H₃Cl₂NO₂·0.25H₂O, form crystals in which hydrogen bonding and ClN interactions appear to be equally important to the structures. In all three structures, there are hydrogen-bonded (COOH) dimers of the well known cyclic type, but in the hydrate there are also dimers in which the two opposing COOH groups are separated by a water molecule. In the monoclinic polymorph and in the hydrate, the intermolecular interactions form two-dimensional nets interwoven three at a time. For both the triclinic and monoclinic polymorphs, Z'= 2.

Formula: Two polymorphs of C₈H₃Cl₂NO₂, and C₈H₃Cl₂NO₂·0.25H₂O

	Structure factor file (CIF format) (155.9 kbytes) [ doi:10.1107/S0108270106023754/ln3011Isup2.hkl ] Contains datablock I
	Structure factor file (CIF format) (94.3 kbytes) [ doi:10.1107/S0108270106023754/ln3011IIsup3.hkl ] Contains datablock II
	Structure factor file (CIF format) (190.9 kbytes) [ doi:10.1107/S0108270106023754/ln3011IIIsup4.hkl ] Contains datablock III

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