Information card for entry 1519987

Structure parameters

• Chemical name: Toluidinium aniline-4-sulphonate
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: c1(ccc(cc1)N)S(=O)(=O)[O-].c1(ccc(cc1)C)[NH3+]
• Title of publication: Toluidinium aniline-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: 573
• a: 7.0493 ± 0.0004 Å
• b: 11.3995 ± 0.0005 Å
• c: 16.4313 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.39 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No