Information card for entry 4515569

Structure parameters

• Formula: C42 H70 Ce N7 O8
• Calculated formula: C42 H70 Ce N7 O8
• SMILES: [Ce]123456(Oc7c(cc(cc7C=[N]4CC[NH]5CC[N]6=Cc4cc(cc(c4O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]=N(=O)O2)ON(=[O]3)=O.[NH+](CC)(CC)CC.N#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: 10.5305 ± 0.0019 Å
• b: 11.181 ± 0.002 Å
• c: 20.761 ± 0.004 Å
• α: 101.915 ± 0.006°
• β: 91.944 ± 0.006°
• γ: 94.462 ± 0.006°
• Cell volume: 2381.4 ± 0.8 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: 0.0267
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No