Information card for entry 4319821

Structure parameters

• Formula: C22 H21 Cl2 Cu N6 O8
• Calculated formula: C21 Cl2 Cu N6 O8
• SMILES: [Cu]123([n]4cn(cc4C[N]1(Cc1[n]2c(ccc1)C)Cc1[n]3c(ccc1)C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Characterization of Imidazolate-Bridged Dinuclear and Mononuclear Hydroperoxo Complexes
• Authors of publication: Hideki Ohtsu; Shinobu Itoh; Shigenori Nagatomo; Teizo Kitagawa; Seiji Ogo; Yoshihito Watanabe; Shunichi Fukuzumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3200 - 3207
• a: 14.231 ± 0.005 Å
• b: 10.413 ± 0.005 Å
• c: 19.402 ± 0.004 Å
• α: 90°
• β: 109.92 ± 0.02°
• γ: 90°
• Cell volume: 2703.1 ± 1.7 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No