Information card for entry 4133177

Structure parameters

• Formula: C44 H76 Cu K2 N12 O8
• Calculated formula: C44 H76 Cu K2 N12 O8
• 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: 10.5273 ± 0.0006 Å
• b: 11.4588 ± 0.0008 Å
• c: 12.4511 ± 0.0007 Å
• α: 67.423 ± 0.006°
• β: 89.508 ± 0.005°
• γ: 74.316 ± 0.006°
• Cell volume: 1327.56 ± 0.16 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: 0.0381
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No