Information card for entry 4030748

Structure parameters

• Formula: C11 H8 F3 N O2 S2
• Calculated formula: C11 H8 F3 N O2 S2
• SMILES: S(S(=O)(=O)c1cccc2cc(cnc12)C)C(F)(F)F
• Title of publication: Structure-reactivity relationship of trifluoromethanesulfenates: discovery of an electrophilic trifluoromethylthiolating reagent.
• Authors of publication: Shao, Xinxin; Xu, Chunfa; Lu, Long; Shen, Qilong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3012 - 3021
• a: 13.839 ± 0.006 Å
• b: 11.892 ± 0.005 Å
• c: 7.497 ± 0.003 Å
• α: 90°
• β: 99.943 ± 0.007°
• γ: 90°
• Cell volume: 1215.3 ± 0.9 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• 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: 0.1069
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No