Information card for entry 1519985

Structure parameters

• Chemical name: Toluidinium toluene-4-sulphonate
• Formula: C14 H17 N O3 S
• Calculated formula: C14 H17 N O3 S
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])C.c1(ccc(cc1)[NH3+])C
• Title of publication: Toluidinium 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: 569
• a: 5.6889 ± 0.0004 Å
• b: 8.9638 ± 0.0004 Å
• c: 13.2457 ± 0.0011 Å
• α: 90°
• β: 97.112 ± 0.003°
• γ: 90°
• Cell volume: 670.26 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No