Information card for entry 4116051

Structure parameters

• Formula: C21 H25 Cl2 Cu N7 O8
• Calculated formula: C21 Cl2 Cu N7 O8
• SMILES: [Cu]123([n]4cn(cc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Synthesis and Characterization of Imidazolate-Bridged Dinuclear Complexes as Active Site Models of Cu,Zn-SOD
• Authors of publication: Hideki Ohtsu; Yuichi Shimazaki; Akira Odani; Osamu Yamauchi; Wasuke Mori; Shinobu Itoh; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5733 - 5741
• a: 14.861 ± 0.005 Å
• b: 10.784 ± 0.005 Å
• c: 35.597 ± 0.004 Å
• α: 90°
• β: 90.57 ± 0.02°
• γ: 90°
• Cell volume: 5705 ± 3 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No