Information card for entry 2015237

Structure parameters

• Chemical name: 4,4'-bipyridinium bis(2,4,5-tricarboxylbenzoate)
• Formula: C30 H20 N2 O16
• Calculated formula: C30 H20 N2 O16
• SMILES: c1(C(=O)[O-])c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1.c1(C(=O)[O-])c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1.[nH+]1ccc(c2cc[nH+]cc2)cc1
• Title of publication: Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridine
• Authors of publication: Cowan, John A.; Howard, Judith A. K.; Mason, Sax A.; McIntyre, Garry J.; Lo, Samuel M.-F.; Mak, Toby; Chui, Stephen S.-Y.; Cai, Jiwen; Cha, John A.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o157 - o161
• a: 12.009 ± 0.001 Å
• b: 15.484 ± 0.001 Å
• c: 15.221 ± 0.001 Å
• α: 90°
• β: 112.273 ± 0.003°
• γ: 90°
• Cell volume: 2619.1 ± 0.3 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3108 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes