Information card for entry 4126365

Structure parameters

• Chemical name: [Me2NNF6]Cu-C6F5
• Formula: C27 H19 Cu F11 N2
• Calculated formula: C27 H19 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
• 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: 7.6083 ± 0.0002 Å
• b: 24.5638 ± 0.0006 Å
• c: 14.4862 ± 0.0004 Å
• α: 90°
• β: 102.522 ± 0.001°
• γ: 90°
• Cell volume: 2642.91 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No