Information card for entry 2204351

Structure parameters

• Chemical name: 4,4'-Bipyridinium bis(2-caboxybenzenesulfonate) dihydrate
• Formula: C24 H24 N2 O12 S2
• Calculated formula: C24 H24 N2 O12 S2
• SMILES: c1cc(c2cc[nH+]cc2)cc[nH+]1.c1(ccccc1C(=O)O)S(=O)(=O)[O-].O.c1(ccccc1C(=O)O)S(=O)(=O)[O-].O
• Title of publication: 4,4'-Bipyridinium bis(2-carboxybenzenesulfonate) dihydrate
• Authors of publication: Xin-Hua Li; Zu-Guang Li; Yu-Qing Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1666 - o1667
• a: 13.9733 ± 0.0013 Å
• b: 12.2519 ± 0.0013 Å
• c: 15.0884 ± 0.0014 Å
• α: 90°
• β: 94.558 ± 0.002°
• γ: 90°
• Cell volume: 2575 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes