Information card for entry 2214466

Structure parameters

• Chemical name: Bis[diaquahydrogen(1+)] naphthalene-1,5-disulfonate
• Formula: C10 H16 O10 S2
• Calculated formula: C10 H16 O10 S2
• SMILES: c1(cccc2c(cccc12)S(=O)(=O)[O-])S(=O)(=O)[O-].[OH3+].O.[OH3+].O
• Title of publication: Bis[diaquahydrogen(1+)] naphthalene-1,5-disulfonate
• Authors of publication: Li, Zong-Sheng; Chai, Jian-She
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3258 - o3258
• a: 11.4131 ± 0.0003 Å
• b: 9.0543 ± 0.0002 Å
• c: 7.1957 ± 0.0001 Å
• α: 90°
• β: 100.362 ± 0.0008°
• γ: 90°
• Cell volume: 731.46 ± 0.03 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 293 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes