Information card for entry 4116560

Structure parameters

• Formula: C36 H47 Cu N3 O2
• Calculated formula: C36 H47 Cu N3 O2
• SMILES: [Cu]123Oc4c(cc(cc4[N]1=c1ccccc1=[N]2c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Aerobic Oxidation of Primary Alcohols (Including Methanol) by Copper(II)- and Zinc(II)-Phenoxyl Radical Catalysts
• Authors of publication: Phalguni Chaudhuri; Martina Hess; Jochen Müller; Knut Hildenbrand; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 9599 - 9610
• a: 10.156 ± 0.001 Å
• b: 10.435 ± 0.001 Å
• c: 16.845 ± 0.002 Å
• α: 83.97 ± 0.02°
• β: 75.47 ± 0.02°
• γ: 69.06 ± 0.02°
• Cell volume: 1613.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.1019
• Goodness-of-fit parameter for all reflections: 0.954
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No