Information card for entry 1544525

Structure parameters

• Chemical name: 4-Azaniumyl-5-methoxy-2-methylbenzenesulfonate
• Formula: C8 H11 N O4 S
• Calculated formula: C8 H11 N O4 S
• SMILES: S(=O)(=O)([O-])c1cc(OC)c([NH3+])cc1C
• Title of publication: 4-Ammonio-5-methoxy-2-methylbenzenesulfonate
• Authors of publication: Kennedy, Alan R.; Silva de Moraes, Lygia
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161778
• a: 8.0644 ± 0.0003 Å
• b: 6.941 ± 0.0002 Å
• c: 8.6192 ± 0.0003 Å
• α: 90°
• β: 105.039 ± 0.004°
• γ: 90°
• Cell volume: 465.94 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes