Information card for entry 1513217

Structure parameters

• Common name: Bromoethyl sulfonium trifluoromethanesulfonate
• Chemical name: Bromoethyl sulfonium trifluoromethanesulfonate
• Formula: C15 H14 Br F3 O3 S2
• Calculated formula: C15 H14 Br F3 O3 S2
• SMILES: BrCC[S+](c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt.
• Authors of publication: Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 51
• Pages of publication: 14267 - 14275
• a: 11.7897 ± 0.0008 Å
• b: 10.584 ± 0.0006 Å
• c: 13.6153 ± 0.0006 Å
• α: 90°
• β: 97.989 ± 0.01°
• γ: 90°
• Cell volume: 1682.46 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0114
• Weighted residual factors for all reflections included in the refinement: 0.0114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No