Information card for entry 4107072

Structure parameters

• Common name: 10173s
• Chemical name: PPN[CupyN2ipr2Cl]
• Formula: C87 H75 Cl Cu N4 O7 P2
• Calculated formula: C79 H91 Cl Cu N4 O5 P2
• SMILES: [Cu]12(Cl)[n]3c(cccc3C(=O)N2c2c(cccc2C(C)C)C(C)C)C(=O)N1c1c(cccc1C(C)C)C(C)C.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(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: 15.0982 ± 0.0016 Å
• b: 17.8967 ± 0.0019 Å
• c: 30.531 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8249.7 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No