Information card for entry 7043226

Structure parameters

• Formula: C27 H29 Cu F3 N2 O4
• Calculated formula: C27 H29 Cu F3 N2 O4
• SMILES: [Cu]123([OH]c4c(cccc4C[N]2(Cc2[n]3cccc2)Cc2c(O1)c(ccc2)C(F)(F)F)C(C)(C)C)OC(=O)C
• 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: 11.8961 ± 0.0013 Å
• b: 12.6494 ± 0.0011 Å
• c: 17.4128 ± 0.0017 Å
• α: 90°
• β: 97.542 ± 0.009°
• γ: 90°
• Cell volume: 2597.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1607
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No