Information card for entry 4306062

Structure parameters

• Formula: C44 H51 Cu F6 N3 O2
• Calculated formula: C44 H51 Cu F6 N3 O2
• SMILES: [Cu]12(Oc3c(cc(cc3N1c1ccccc1C(F)(F)F)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N2c1ccccc1C(F)(F)F)C(C)(C)C)C(C)(C)C.N#CC
• 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: 17.1824 ± 0.0003 Å
• b: 11.8651 ± 0.0002 Å
• c: 21.0332 ± 0.0005 Å
• α: 90°
• β: 101.501 ± 0.004°
• γ: 90°
• Cell volume: 4201.96 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No