Information card for entry 2226433

Structure parameters

• Chemical name: 4-Methylanilinium <i>p</i>-toluenesulfonate
• Formula: C14 H17 N O3 S
• Calculated formula: C14 H17 N O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.[NH3+]c1ccc(C)cc1
• Title of publication: 4-Methylanilinium <i>p</i>-toluenesulfonate
• Authors of publication: Xu, Rui-jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1794
• a: 5.775 ± 0.004 Å
• b: 9.026 ± 0.005 Å
• c: 13.35 ± 0.008 Å
• α: 90°
• β: 96.344 ± 0.009°
• γ: 90°
• Cell volume: 691.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes