Information card for entry 2223199

Structure parameters

• Common name: 1-naphthylamine-7-sulfonic acid monohydrate; 1,7-Cleve's acid monoydrate
• Chemical name: 8-Ammonionaphthalene-2-sulfonate monohydrate
• Formula: C10 H11 N O4 S
• Calculated formula: C10 H11 N O4 S
• SMILES: S(=O)(=O)([O-])c1cc2c([NH3+])cccc2cc1.O
• Title of publication: 8-Ammonionaphthalene-2-sulfonate monohydrate: the zwitterionic hydrate of 1,7-Cleve's acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Young, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2110
• a: 7.1616 ± 0.0003 Å
• b: 16.4608 ± 0.0007 Å
• c: 8.9059 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.88 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes