Information card for entry 2011035

Structure parameters

• Chemical name: Dimethylphenylsulfonium trifluormethansulfonate
• Formula: C9 H11 F3 O3 S2
• Calculated formula: C9 H11 F3 O3 S2
• SMILES: C[S+](C)c1ccccc1.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Dimethylphenylsulfonium trifluoromethanesulfonate and methyldiphenylsulfonium trifluoromethanesulfonate
• Authors of publication: Schulze-Matthäi, Kerstin; Bendig, Jürgen; Neubauer, Petra; Ziemer, Burkhard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e257 - e258
• a: 13.659 ± 0.002 Å
• b: 10.045 ± 0.002 Å
• c: 9.4366 ± 0.0016 Å
• α: 90°
• β: 108.205 ± 0.018°
• γ: 90°
• Cell volume: 1229.9 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes