Information card for entry 4515570

Structure parameters

• Formula: C32 H51 Ce N6 O8
• Calculated formula: C32 H51 Ce N6 O8
• SMILES: [Ce]123456(Oc7c(cccc7/C=N/4CC[NH]5CC[N]6=Cc4cccc(c4O1)C(C)(C)C)C(C)(C)C)(ON(=[O]2)=O)[O]=N(=O)O3.[NH+](CC)(CC)CC
• Title of publication: Oxidation of Alcohols to Carbonyl Compounds Catalyzed by Oxo-Bridged Dinuclear Cerium Complexes with Pentadentate Schiff-Base Ligands under a Dioxygen Atmosphere
• Authors of publication: Shirase, Satoru; Shinohara, Koichi; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 6939
• a: 11.5006 ± 0.0006 Å
• b: 17.4646 ± 0.0008 Å
• c: 20.0865 ± 0.0009 Å
• α: 67.599 ± 0.003°
• β: 80.635 ± 0.004°
• γ: 78.648 ± 0.004°
• Cell volume: 3639.9 ± 0.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0233
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No