Information card for entry 4107074

Structure parameters

• Common name: 11112s
• Chemical name: (CupyN2ipr2)(H2O)
• Formula: C31 H39 Cu N3 O2
• Calculated formula: C62 H78 Cu2 N6 O6
• 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: 36.363 Å
• b: 15.363 Å
• c: 15.08 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8424.36 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No