Information card for entry 4126247

Structure parameters

• Chemical name: [Me2NNF6]CuONC6F5
• Formula: C27 H19 Cu F11 N3 O
• Calculated formula: C27 H19 Cu F11 N3 O
• SMILES: [Cu]12(N(C(=CC(=[N]1c1c(cccc1C)C)C(F)(F)F)C(F)(F)F)c1c(cccc1C)C)[O]=[N]2c1c(F)c(F)c(F)c(F)c1F
• 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: 8.1196 ± 0.0009 Å
• b: 11.6482 ± 0.0013 Å
• c: 14.8107 ± 0.0017 Å
• α: 77.997 ± 0.002°
• β: 86.159 ± 0.002°
• γ: 75.192 ± 0.002°
• Cell volume: 1324.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No