Information card for entry 2231954

Structure parameters

• Chemical name: 3,4-Dimethylanilinium 4-methylbenzenesulfonate
• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].[NH3+]c1cc(c(cc1)C)C
• Title of publication: 3,4-Dimethylanilinium 4-methylbenzenesulfonate
• Authors of publication: Wang, Shi Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2780
• a: 12.373 ± 0.003 Å
• b: 7.3011 ± 0.0015 Å
• c: 17.556 ± 0.004 Å
• α: 90°
• β: 106.88 ± 0.03°
• γ: 90°
• Cell volume: 1517.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes