Information card for entry 2235590

Structure parameters

• Chemical name: Ammonium 4-methoxybenzenesulfonate
• Formula: C7 H11 N O4 S
• Calculated formula: C7 H11 N O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(OC)cc1.[NH4+]
• Title of publication: Ammonium 4-methoxybenzenesulfonate
• Authors of publication: Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2228 - o2229
• a: 6.2664 ± 0.0012 Å
• b: 7.1342 ± 0.0012 Å
• c: 20.41 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes