Information card for entry 4118722

Structure parameters

• Formula: C13 H9 F3 O
• Calculated formula: C13 H9 F3 O
• SMILES: O=C(CC(F)(F)F)c1cc2c(cc1)cccc2
• Title of publication: Trifluoromethylation of α-Haloketones
• Authors of publication: Petr Novák; Anton Lishchynskyi; Vladimir V. Grushin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16167 - 16170
• a: 14.539 ± 0.0012 Å
• b: 5.798 ± 0.0006 Å
• c: 24.629 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No