Information card for entry 4513754

Structure parameters

• Formula: C12 H6 F4
• Calculated formula: C12 H6 F4
• SMILES: Fc1c(c2ccccc2)c(F)c(cc1F)F
• Title of publication: Metal-Free Perfluoroarylation by Visible Light Photoredox Catalysis
• Authors of publication: Meyer, Andreas U.; Slanina, Tomáš; Yao, Chang-Jiang; König, Burkhard
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 369
• a: 12.8062 ± 0.0004 Å
• b: 5.84755 ± 0.00016 Å
• c: 12.6869 ± 0.0004 Å
• α: 90°
• β: 105.223 ± 0.003°
• γ: 90°
• Cell volume: 916.72 ± 0.05 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No