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

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

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+·C10H4O82-·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-H...O hydrogen bond [N...O = 2.6047 (19) Å] and one intra­molecular O-H...O hydrogen bond [O...O = 2.423 (3) Å]. The crystal structure of the 2:1 cocrystal contains two N-H...O hydrogen bonds [N...O = 2.639 (3) and 2.674 (2) Å], and two intra­molecular [O...O = 2.404 (3) and 2.420 (3) Å] and four strong inter­molecular O-H...O hydrogen bonds [O...O = 2.613 (3), 2.718 (3), 2.628 (3) and 2.739 (3) Å].

Citation

Cowan, J., Howard, J., Mason, S., McIntyre, G., Lo, S., Mak, T., …Williams, I. (2006). Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4 '-bipyridine. Acta crystallographica (Papirform), 62(4), o157-o161. https://doi.org/10.1107/s0108270106004008

• Journal Article Type: Article
• Publication Date: 2006-04
• Journal: Acta crystallographica.
• Print ISSN: 0365-110X
• Publisher: International Union of Crystallography
• Peer Reviewed: Peer Reviewed
• Volume: 62
• Issue: 4
• Pages: o157-o161
• DOI: https://doi.org/10.1107/s0108270106004008
• Public URL: https://durham-repository.worktribe.com/output/1575221