Information card for entry 2205093

Structure parameters

• Chemical name: 2,2'-Bipyridinium–5-nitroisophthalate–5-nitroisophthalic acid–water (1/1/1/2)
• Formula: C26 H22 N4 O14
• Calculated formula: C26 H22 N4 O14
• SMILES: O=C([O-])c1cc(cc(N(=O)=O)c1)C(=O)O.OC(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O.[nH+]1ccccc1c1ncccc1.O
• Title of publication: 2,2'-Bipyridinium 5-nitroisophthalate 5-nitroisophthalic acid dihydrate
• Authors of publication: Di-Mei Chen; Xin-Hua Li; Hong-Ping Xiao; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o317 - o319
• a: 8.3294 ± 0.0006 Å
• b: 22.4059 ± 0.0016 Å
• c: 14.5461 ± 0.0011 Å
• α: 90°
• β: 102.241 ± 0.001°
• γ: 90°
• Cell volume: 2653 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes