Information card for entry 1519970

Structure parameters

• Chemical name: Methylammonium toluene-4-sulphonate
• Formula: C8 H13 N O3 S
• Calculated formula: C8 H13 N O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].C[NH3+]
• Title of publication: Methylammonium toluene-4-sulphonate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 568
• a: 23.756 ± 0.0012 Å
• b: 7.1036 ± 0.0004 Å
• c: 5.6944 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 960.95 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No