Information card for entry 4317795

Structure parameters

• Formula: C20 H22 Ce N5 Ni O13
• Calculated formula: C20 H22 Ce N5 Ni O13
• SMILES: [Ce]123456(ON(=[O]1)=O)(ON(=O)=[O]3)([O]1[Ni]37[O]2c2c([O]4CC)cccc2C=[N]3CC[N]7=Cc2c1c([O]6CC)ccc2)[O]=N(=O)O5
• Title of publication: Carboxyester Hydrolysis Catalyzed by a Novel Dicopper(II) Complex with an Alcohol-Pendant Macrocycle
• Authors of publication: Shu-An Li; Jiang Xia; De-Xi Yang; Yan Xu; Dong-Feng Li; Mei-Fang Wu; Wen-Xia Tang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1807 - 1815
• a: 8.6323 ± 0.0012 Å
• b: 13.822 ± 0.002 Å
• c: 21.176 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.0658
• Goodness-of-fit parameter for all reflections: 1.165
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No