Information card for entry 4126248

Structure parameters

• Chemical name: {[Me2NNF6]Cu-C6F5}{CoCp2}
• Formula: C37 H29 Co Cu F11 N2
• Calculated formula: C37 H29 Co Cu F11 N2
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(cccc1C)C)C(F)(F)F)C(F)(F)F)c1c(cccc1C)C)c1c(F)c(F)c(F)c(F)c1F.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Three-Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation.
• Authors of publication: Kundu, Subrata; Greene, Christine; Williams, Kamille D.; Salvador, Tolani K.; Bertke, Jeffery A.; Cundari, Thomas R.; Warren, Timothy H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 27
• Pages of publication: 9112 - 9115
• a: 11.6396 ± 0.0006 Å
• b: 25.554 ± 0.0015 Å
• c: 12.6371 ± 0.0008 Å
• α: 90°
• β: 115.688 ± 0.003°
• γ: 90°
• Cell volume: 3387.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0743
• 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