Information card for entry 2232196

Structure parameters

• Chemical name: 3-Chloroanilinium 4-methylbenzenesulfonate
• Formula: C13 H14 Cl N O3 S
• Calculated formula: C13 H14 Cl N O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.Clc1cc([NH3+])ccc1
• Title of publication: 3-Chloroanilinium 4-methylbenzenesulfonate
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Praveen, A. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2925
• a: 12.7848 ± 0.0003 Å
• b: 6.7767 ± 0.0002 Å
• c: 16.1702 ± 0.0004 Å
• α: 90°
• β: 105.081 ± 0.002°
• γ: 90°
• Cell volume: 1352.72 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes