Information card for entry 4124820

Structure parameters

• Formula: C22.5 H22 Co F4 P
• Calculated formula: C22.5 H22 Co F4 P
• SMILES: [Co]1234([P](c5ccccc5)(c5ccccc5)C)(F)([cH]5[cH]4[cH]3[cH]2[cH]15)C(F)(F)F.c1(ccccc1)C
• 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: 8.9559 ± 0.001 Å
• b: 14.4617 ± 0.0017 Å
• c: 17.157 ± 0.002 Å
• α: 108.817 ± 0.002°
• β: 92.449 ± 0.002°
• γ: 103.213 ± 0.002°
• Cell volume: 2031.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No