Information card for entry 2208266

Structure parameters

• Common name: metanilic acid: polymorph 2
• Chemical name: 3-ammoniobenzenesulfonate
• Formula: C6 H7 N O3 S
• Calculated formula: C6 H7 N O3 S
• SMILES: S(=O)(=O)([O-])c1cc([NH3+])ccc1
• Title of publication: The second orthorhombic polymorph of zwitterionic metanilic acid at 130 K
• Authors of publication: Graham Smith; Urs D. Wermuth; David J. Young; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o948 - o950
• a: 15.9489 ± 0.0015 Å
• b: 7.4448 ± 0.0007 Å
• c: 11.1716 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1326.5 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes