Information card for entry 2202832

Structure parameters

• Common name: 4,4'-bipyridinium sulfosalicyclate monohydrate
• Chemical name: 4,4'-bipyridinium bis(3-carboxy-4-hydroxy-benzenesulfonate) dihydrate
• Formula: C24 H24 N2 O14 S2
• Calculated formula: C24 H24 N2 O14 S2
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].c1cc(cc[nH+]1)c1cc[nH+]cc1.O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O
• Title of publication: Hydrogen-bonding patterns in 4,4'-bipyridinium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Packianathan Thomas Muthiah; Madhukar Hemamalini; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o2015 - o2017
• a: 7.086 ± 0.002 Å
• b: 16.669 ± 0.003 Å
• c: 10.915 ± 0.003 Å
• α: 90°
• β: 98.13 ± 0.03°
• γ: 90°
• Cell volume: 1276.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No