Information card for entry 7034439

Structure parameters

• Formula: C14 H30 Cu N2 O4
• Calculated formula: C14 H30 Cu N2 O4
• SMILES: C(C)(C)(C)[NH]1CC[NH]([Cu]1(OC(=O)C)OC(=O)C)C(C)(C)C
• Title of publication: Catalytic aerobic oxidation of phenols to ortho-quinones with air-stable copper precatalysts.
• Authors of publication: Askari, M. S.; Rodríguez-Solano, L A; Proppe, A.; McAllister, B.; Lumb, J.-P.; Ottenwaelder, X.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12094 - 12097
• a: 15.876 ± 0.004 Å
• b: 11.938 ± 0.003 Å
• c: 12.088 ± 0.006 Å
• α: 90°
• β: 129.534 ± 0.003°
• γ: 90°
• Cell volume: 1766.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No