Information card for entry 7123803

Structure parameters

• Formula: C22 H18 F3 O2 P S
• Calculated formula: C22 H18 F3 O2 P S
• Title of publication: The Facile Synthesis of α-trifluoromethylthio Phosphonium Ylides with a Constrained Trifluoromethylthiooxide via Proton-transfer Procedure
• Authors of publication: Cao, Chengyao kimmy; Zhang, Yue; Lan, Tianlei; Liu, Wei; Chen, Chao
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.7335 ± 0.0002 Å
• b: 20.6854 ± 0.0003 Å
• c: 10.7411 ± 0.0002 Å
• α: 90°
• β: 103.192 ± 0.002°
• γ: 90°
• Cell volume: 2105.56 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0437
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No