Information card for entry 2204842

Structure parameters

• Chemical name: Bis(2-hydroxypyridinium) naphthalene-1,5-disulfonate dihydrate
• Formula: C20 H22 N2 O10 S2
• Calculated formula: C20 H22 N2 O10 S2
• SMILES: c1(cccc2c(cccc12)S(=O)(=O)[O-])S(=O)(=O)[O-].[nH+]1c(O)cccc1.[nH+]1c(O)cccc1.O.O
• Title of publication: Bis(2-hydroxypyridinium) naphthalene-1,5-disulfonate dihydrate
• Authors of publication: Gao, Shan; Huo, Li-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o98 - o99
• a: 14.74 ± 0.003 Å
• b: 10.883 ± 0.002 Å
• c: 14.075 ± 0.003 Å
• α: 90°
• β: 96.91 ± 0.03°
• γ: 90°
• Cell volume: 2241.4 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes