Information card for entry 4306064

Structure parameters

• Formula: C40 H46 Cl4 Cu N2 O2
• Calculated formula: C40 H46 Cl4 Cu N2 O2
• SMILES: c1(cc(cc(c1)Cl)Cl)N1[Cu]2(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O2)c2cc(cc(c2)Cl)Cl)Oc2c(cc(cc12)C(C)(C)C)C(C)(C)C
• 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: 12.1419 ± 0.0008 Å
• b: 10.2848 ± 0.0006 Å
• c: 15.3145 ± 0.001 Å
• α: 90°
• β: 92.543 ± 0.004°
• γ: 90°
• Cell volume: 1910.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No