Information card for entry 2014630

Structure parameters

• Chemical name: Ammonium 2,4,6-trimethylbenzenesulfonate
• Formula: C9 H15 N O3 S
• Calculated formula: C9 H15 N O3 S
• SMILES: S(=O)(=O)([O-])c1c(cc(cc1C)C)C.[NH4+]
• Title of publication: Polymorphism in ammonium 2,4,6-trimethylbenzenesulfonate
• Authors of publication: Aucott, Stephen M.; Dale, Sophie H.; Elsegood, Mark R. J.; Holmes, Kathryn E.; Gilby, Liam M.; Kelly, Paul F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o134 - o137
• a: 13.7562 ± 0.0015 Å
• b: 8.4253 ± 0.0009 Å
• c: 9.4761 ± 0.001 Å
• α: 90°
• β: 97.368 ± 0.002°
• γ: 90°
• Cell volume: 1089.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes