Information card for entry 2200338

Structure parameters

• Chemical name: trimethylsulfonium methanesulfonate
• Formula: C4 H12 O3 S2
• Calculated formula: C4 H12 O3 S2
• SMILES: CS(=O)(=O)[O-].C[S+](C)C
• Title of publication: Trimethylsulfonium methanesulfonate
• Authors of publication: Fronczek, Frank R.; Johnson, Rolanda J.; Strongin, Robert M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o447 - o448
• a: 12.6157 ± 0.0004 Å
• b: 8.2419 ± 0.0004 Å
• c: 7.5397 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 783.96 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes