Information card for entry 4133486

Structure parameters

• Formula: C11 H11 F3 O2
• Calculated formula: C11 H11 F3 O2
• SMILES: FC(F)(F)O[C@@H]1[C@@H](O)Cc2ccccc2C1.FC(F)(F)O[C@H]1[C@H](O)Cc2ccccc2C1
• Title of publication: Cobalt-Catalyzed Trifluoromethoxylation of Epoxides.
• Authors of publication: Liu, Jie; Wei, Yongliang; Tang, Pingping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15194 - 15199
• a: 5.028 ± 0.001 Å
• b: 10.144 ± 0.002 Å
• c: 10.796 ± 0.002 Å
• α: 109.16 ± 0.03°
• β: 95.29 ± 0.03°
• γ: 92.72 ± 0.03°
• Cell volume: 516.2 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No