Information card for entry 2232127

Structure parameters

• Chemical name: Bis(2,4,6-trimethylanilinium) sulfate monohydrate
• Formula: C18 H30 N2 O5 S
• Calculated formula: C18 H30 N2 O5 S
• SMILES: Cc1cc(C)c(c(C)c1)[NH3+].c1(C)cc(c(c(c1)C)[NH3+])C.O=S(=O)([O-])[O-].O
• Title of publication: Bis(2,4,6-trimethylanilinium) sulfate monohydrate
• Authors of publication: Rong, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2729
• a: 7.7414 ± 0.0012 Å
• b: 30.418 ± 0.005 Å
• c: 16.949 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3991.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes