Information card for entry 2228302

Structure parameters

• Chemical name: Dimethyl(2-oxo-2-phenylethyl)sulfanium bromide
• Formula: C10 H13 Br O S
• Calculated formula: C10 H13 Br O S
• SMILES: [Br-].O=C(C[S+](C)C)c1ccccc1
• Title of publication: Dimethyl(2-oxo-2-phenylethyl)sulfanium bromide
• Authors of publication: Cao, Zhiling; Liu, Weiwei; Yin, Fujun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3197
• a: 15.7951 ± 0.0017 Å
• b: 7.4122 ± 0.0008 Å
• c: 19.007 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2225.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes