Information card for entry 7043222

Structure parameters

• Formula: C23 H21 Cl Cu F6 N2 O3
• Calculated formula: C23 H21 Cl Cu F6 N2 O3
• SMILES: [Cu]123(Cl)Oc4c(C(F)(F)F)cccc4C[N]1(Cc1[n]2cccc1)Cc1c(c(C(F)(F)F)ccc1)[OH]3.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: 20.7047 ± 0.0013 Å
• b: 10.1712 ± 0.0006 Å
• c: 23.1159 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4868 ± 0.5 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: 0.1305
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No