Information card for entry 4133174

Structure parameters

• Formula: C52 H60 Cu K2 N12 O8
• Calculated formula: C52 H60 Cu K2 N12 O8
• SMILES: c1c(cccc1)NC(N1c2ccccc2N([Cu]21N(C(=O)Nc1ccccc1)c1ccccc1N2C(=O)Nc1ccccc1)C(=O)Nc1ccccc1)=O.[K+].CN(C)C=O.CN(C)C=O.[K+].CN(C)C=O.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: 10.4164 ± 0.0003 Å
• b: 12.635 ± 0.0003 Å
• c: 13.0917 ± 0.0004 Å
• α: 115.77 ± 0.003°
• β: 91.641 ± 0.003°
• γ: 114.016 ± 0.003°
• Cell volume: 1372.35 ± 0.09 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: 0.0326
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No