Information card for entry 4134006

Structure parameters

• Formula: C31 H28 F8 N O4 P S2
• Calculated formula: C31 H28 F8 N O4 P S2
• Title of publication: Frustrated Lewis pair meditated selective single fluoride substitution in trifluoromethyl groups.
• Authors of publication: Mandal, Dipendu; Gupta, Richa; Jaiswal, Amit K.; Young, Rowan D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.5732 ± 0.0004 Å
• b: 16.6147 ± 0.0006 Å
• c: 16.7556 ± 0.0006 Å
• α: 90°
• β: 96.946 ± 0.001°
• γ: 90°
• Cell volume: 3198.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No