Information card for entry 2014631

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: 8.4792 ± 0.0013 Å
• b: 9.6152 ± 0.0015 Å
• c: 26.864 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2190.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes