Information card for entry 4133172

Structure parameters

• Formula: C48 H84 Cu K2 N12 O8
• Calculated formula: C48 H84 Cu K2 N12 O8
• SMILES: c12cc(C)c(C)cc2N([Cu]2(N1C(NC(C)(C)C)=O)N(C(=O)NC(C)(C)C)c1cc(C)c(C)cc1N2C(=O)NC(C)(C)C)C(=O)NC(C)(C)C.CN(C)C=O.CN(C)C=O.[K+].[K+].O=CN(C)C.CN(C)C=O
• Title of publication: Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups.
• Authors of publication: Rajabimoghadam, Khashayar; Darwish, Yousef; Bashir, Umyeena; Pitman, Dylan; Eichelberger, Sidney; Siegler, Maxime A.; Swart, Marcel; Garcia-Bosch, Isaac
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16625 - 16634
• a: 10.5275 ± 0.0003 Å
• b: 12.676 ± 0.0004 Å
• c: 13.3299 ± 0.0004 Å
• α: 107.227 ± 0.003°
• β: 102.602 ± 0.003°
• γ: 113.837 ± 0.003°
• Cell volume: 1433.19 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No