Information card for entry 4120419

Structure parameters

• Formula: C12 H7 F5
• Calculated formula: C12 H7 F5
• SMILES: FC(F)(C(F)(F)F)c1cc2ccccc2cc1
• Title of publication: Cupration of C2F5H: Isolation, Structure, and Synthetic Applications of [K(DMF)2][(t-BuO)Cu(C2F5)]. Highly Efficient Pentafluoroethylation of Unactivated Aryl Bromides
• Authors of publication: Anton Lishchynskyi; Vladimir V. Grushin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12584 - 12587
• a: 22.499 ± 0.004 Å
• b: 5.9223 ± 0.001 Å
• c: 7.5985 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No