Information card for entry 4107071

Structure parameters

• Common name: 10129
• Chemical name: PPN[CupyN2ipr2OH]
• Formula: C91 H83 Cu N4 O9 P2
• Calculated formula: C79 H91 Cu N4 O6 P2
• SMILES: [Cu]12(O)[n]3c(cccc3C(=O)N2c2c(cccc2C(C)C)C(C)C)C(=O)N1c1c(cccc1C(C)C)C(C)C.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Rapid C-H Bond Activation by a Monocopper(III)-Hydroxide Complex
• Authors of publication: Patrick J. Donoghue; Jacqui Tehranchi; Christopher J. Cramer; Ritimukta Sarangi; Edward I. Solomon; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17602 - 17605
• a: 15.023 ± 0.003 Å
• b: 17.813 ± 0.003 Å
• c: 30.48 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8157 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No