Information card for entry 7060128

Structure parameters

• Formula: C38 H42 Ce Cu2 N9 O17
• Calculated formula: C38 H42 Ce Cu2 N9 O17
• SMILES: CCN(CC)c1ccc2C=[N]3[Cu]45[N](=Cc6c7ccccc7c7C=[N]8[Cu]9%10[O]%11[Ce]%12%13%14(ON(=[O]%12)=O)([O]4c2c1)([O]5c6c7%11)([O]%10c1cc(ccc1C=[N]9OCCO8)N(CC)CC)(ON(=O)=[O]%13)[O]=N(=O)O%14)OCCO3
• Title of publication: An insight into the molecular structures, theoretical calculation and catalytic activities of novel heterotrinuclear [CuII2CeIII] and heterohexanuclear [CuII4YIII2] bis(salamo)-based complexes
• Authors of publication: Chen, Zhuang-Zhuang; Zhang, Wen-Ze; Zhang, Ting; Zhang, Yang; Dong, Wen-Kui
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19836 - 19849
• a: 14.6542 ± 0.0009 Å
• b: 23.3345 ± 0.0014 Å
• c: 15.2574 ± 0.0009 Å
• α: 90°
• β: 106.595 ± 0.001°
• γ: 90°
• Cell volume: 4999.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No