Information card for entry 4306065

Structure parameters

• Formula: C44 H58 Cu N2 O6
• Calculated formula: C44 H58 Cu N2 O6
• SMILES: [Cu]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1cc(OC)cc(OC)c1)N(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(OC)cc(OC)c1
• 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: 20.031 ± 0.003 Å
• b: 10.6339 ± 0.0009 Å
• c: 20.72 ± 0.003 Å
• α: 90°
• β: 109.73 ± 0.02°
• γ: 90°
• Cell volume: 4154.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No