Information card for entry 2204438

Structure parameters

• Common name: 5-aminonaphthalene-2-sulfonic acid
• Chemical name: 5-ammonio-2-naphthalenesulfonate
• Formula: C10 H9 N O3 S
• Calculated formula: C10 H9 N O3 S
• SMILES: S(=O)(=O)([O-])c1cc2cccc([NH3+])c2cc1
• Title of publication: Zwitterionic 5-amino-2-naphthalenesulfonic acid
• Authors of publication: Graham Smith; Urs D. Wermuth; David J. Young; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2014 - o2016
• a: 11.12 ± 0.002 Å
• b: 10.529 ± 0.002 Å
• c: 16.253 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes