Information card for entry 4306061

Structure parameters

• Formula: C44 H46 Cu F12 N2 O2
• Calculated formula: C44 H46 Cu F12 N2 O2
• Title of publication: Ligand-Derived Oxidase Activity. Catalytic Aerial Oxidation of Alcohols (Including Methanol) by Cu(II)-Diradical Complexes
• Authors of publication: Chandan Mukherjee; Ulrich Pieper; Eberhard Bothe; Vinzenz Bachler; Eckhard Bill; Thomas Weyhermüller; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8943 - 8956
• a: 11.426 ± 0.001 Å
• b: 14.197 ± 0.002 Å
• c: 14.726 ± 0.002 Å
• α: 67.95 ± 0.02°
• β: 81.28 ± 0.02°
• γ: 83.86 ± 0.02°
• Cell volume: 2185.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No