Information card for entry 2206292

Structure parameters

• Chemical name: Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
• Formula: C40 H28 N4 O16
• Calculated formula: C40 H28 N4 O16
• SMILES: [nH+]1ccc(c2ccccn2)cc1.OC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.OC(=O)c1cc(c(C(=O)O)cc1C(=O)[O-])C(=O)[O-].c1cccc(c2cc[nH+]cc2)n1
• Title of publication: Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
• Authors of publication: Shu-Xin Cui; Jing-Ping Zhang; Lei Wang; Yu-Long Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2193 - o2195
• a: 8.09 ± 0.002 Å
• b: 9.576 ± 0.002 Å
• c: 11.456 ± 0.003 Å
• α: 85.739 ± 0.004°
• β: 81.378 ± 0.004°
• γ: 79.82 ± 0.005°
• Cell volume: 862.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes