Information card for entry 4117462

Structure parameters

• Formula: C19 H19 F3 O4 S2
• Calculated formula: C19 H19 F3 O4 S2
• SMILES: [S+](/C(=C\c1c(C(=O)C)cccc1)c1ccccc1)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Aryl Methyl Sulfides as Substrates for Rhodium-Catalyzed Alkyne Carbothiolation: Arene Functionalization with Activating Group Recycling
• Authors of publication: Joel F. Hooper; Adrian B. Chaplin; Carlos González-Rodríguez; Amber L. Thompson; Andrew S. Weller; Michael C. Willis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2906 - 2909
• a: 12.068 ± 0.0011 Å
• b: 22.5648 ± 0.0018 Å
• c: 7.3024 ± 0.0007 Å
• α: 90°
• β: 93.583 ± 0.009°
• γ: 90°
• Cell volume: 1984.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1094
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections: 0.2064
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No