Information card for entry 4124818

Structure parameters

• Formula: C20 H18 Co F6 N0 P
• Calculated formula: C20 H18 Co F6 P
• SMILES: [Co]1234([P](c5ccccc5)(c5ccccc5)C)(F)([cH]5[cH]1[cH]2[cH]3[cH]45)C(F)(F)C(F)(F)F
• Title of publication: Perfluoroalkyl Cobalt(III) Fluoride and Bis(perfluoroalkyl) Complexes: Catalytic Fluorination and Selective Difluorocarbene Formation.
• Authors of publication: Leclerc, Matthew C.; Bayne, Julia M.; Lee, Graham M.; Gorelsky, Serge I.; Vasiliu, Monica; Korobkov, Ilia; Harrison, Daniel J.; Dixon, David A.; Baker, R. Tom
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16064 - 16073
• a: 10.7808 ± 0.0003 Å
• b: 10.7808 ± 0.0003 Å
• c: 16.1975 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1882.56 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No