Information card for entry 7043224

Structure parameters

• Formula: C25 H29 Cu N3 O4
• Calculated formula: C25 H29 Cu N3 O4
• SMILES: [Cu]123(OC(=O)C)Oc4c(cccc4C(C)(C)C)C[N]2(Cc2[n]3cccc2)Cc2[n]1cccc2.O
• Title of publication: The roles of the phenol groups and auxiliary ligand of copper(II) complexes with tetradentate ligands in aerobic oxidation of benzyl alcohol
• Authors of publication: Zhan, Guangli; Zhong, Wei; Wei, Zhenhong; Liu, Zhenzhen; Liu, Xiaoming
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.976 ± 0.0006 Å
• b: 13.6021 ± 0.001 Å
• c: 18.6777 ± 0.001 Å
• α: 93.225 ± 0.005°
• β: 102.814 ± 0.005°
• γ: 94.021 ± 0.005°
• Cell volume: 2458.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.3003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No