Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 4 (April 2006)

organic compounds

fg1884 scheme

Acta Cryst. (2006). C62, o157-o161 [ doi:10.1107/S0108270106004008 ]

Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridine

J. A. Cowan, J. A. K. Howard, S. A. Mason, G. J. McIntyre, S. M.-F. Lo, T. Mak, S. S.-Y. Chui, J. Cai, J. A. Cha and I. D. Williams

Abstract: The 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid (BTA) and 4,4'-bipyridine (BPY) have been studied using neutron diffraction at 215 and 20 K, respectively. BTA and BPY crystallize in a 1:1 ratio with 1.8 molecules of water, viz. 4,4'-bipyridinium 2,5-dicarboxybenzene-1,4-dicarboxylate 1.8-hydrate, C₁₀H₁₂N₂²⁺·C₁₀H₄O₈^2-·1.8H₂O, (I), in the space group P $\overline{1}$ , with both BTA and BPY lying on inversion centres. BTA and BPY crystallize in a 2:1 ratio, viz. 4,4'-bipyridinium bis(2,4,5-tricarboxybenzoate), C₁₀H₁₂N₂²⁺·2C₁₀H₅O₈^-, (II), in the space group Cc. The crystal structure of the 1:1 cocrystal contains one short N-HO hydrogen bond [NO = 2.6047 (19) Å] and one intramolecular O-HO hydrogen bond [OO = 2.423 (3) Å]. The crystal structure of the 2:1 cocrystal contains two N-HO hydrogen bonds [NO = 2.639 (3) and 2.674 (2) Å], and two intramolecular [OO = 2.404 (3) and 2.420 (3) Å] and four strong intermolecular O-HO hydrogen bonds [OO = 2.613 (3), 2.718 (3), 2.628 (3) and 2.739 (3) Å].

Formula: C₁₀H₁₀N₂²⁺·C₁₀H₄O₈^2-·1.8H₂O and C₁₀H₁₀N₂²⁺·2C₁₀H₅O₈^-


	Structure factor file (CIF format) (100.8 kbytes) [ doi:10.1107/S0108270106004008/fg1884Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (154.9 kbytes) [ doi:10.1107/S0108270106004008/fg1884IIsup3.hkl ] Contains datablock II

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.