Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 10 (October 2013)

organic compounds

xu5732 scheme

Acta Cryst. (2013). E69, o1506-o1507    [ doi:10.1107/S1600536813023490 ]

The co-crystal N,N'-bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)-2,6-dinitrobenzoic acid (1/4)

H. D. Arman, T. Miller, P. Poplaukhin and E. R. T. Tiekink

Abstract: The asymmetric unit of title co-crystal, C14H16N4S22+·2C7H3N2O6-·4C7H4N2O6, comprises a centrosymmetric dipyridinium dication, a 2,6-dinitrobenzoate anion and two independent 2,6-dinitrobenzoic acid molecules. The pyridinium rings are each approximately perpendicular to the central dithioamide unit [dihedral angle = 80.67 (12)°]. The carboxylate/carboxylic acid groups are approximately perpendicular to the benzene ring to which they are attached [dihedral angles = 78.85 (16), 81.46 (19) and 71.28 (15)°]. By contrast, the major twist exhibited by a nitro group is manifested in a dihedral angle of 32.66 (17)°. The most prominent feature of the crystal packing is linear supramolecular chains along [1-10], featuring O-H...O(carboxylate) and pyridinium-N-H...O hydrogen bonds. These are consolidated into a three-dimensional architecture by thioamide-nitro N-H...O, C-H...O and [pi]-[pi] [inter-centroid distance = 3.524 (2) Å] interactions. One of the nitro O atoms was refined over two sites; the major site was 0.65 (7) occupied.

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