Information card for entry 7043225

Structure parameters

• Formula: C26 H30 Cl Cu F3 N2 O3
• Calculated formula: C26 H30 Cl Cu F3 N2 O3
• SMILES: [Cu]123(Cl)Oc4c(C[N]2(Cc2[n]3cccc2)Cc2cccc(c2[OH]1)C(C)(C)C)cccc4C(F)(F)F.OC
• 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: 21.3336 ± 0.0005 Å
• b: 10.4005 ± 0.0003 Å
• c: 23.4451 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5202 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No