Information card for entry 4105634

Structure parameters

• Formula: C47 H27 B Cu F20 N5 O
• Calculated formula: C47 H27 B Cu F20 N5 O
• SMILES: [Cu]1234[n]5ccccc5C[N]1(Cc1cccc[n]21)Cc1cccc([n]31)NC(C(C)(C)C)=[O]4.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Cupric Superoxo-Mediated Intermolecular C-H Activation Chemistry
• Authors of publication: Ryan L. Peterson; Richard A. Himes; Hiroaki Kotani; Tomoyoshi Suenobu; Li Tian; Maxime A. Siegler; Edward I. Solomon; Shunichi Fukuzumi; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1702 - 1705
• a: 13.5975 ± 0.0002 Å
• b: 21.6883 ± 0.0003 Å
• c: 15.1332 ± 0.0003 Å
• α: 90°
• β: 97.0785 ± 0.0014°
• γ: 90°
• Cell volume: 4428.87 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No