Information card for entry 4350133

Structure parameters

• Formula: C32 H52 Cl2 Cu2 N6 O12
• Calculated formula: C32 H52 Cl2 Cu2 N6 O12
• SMILES: c12cc(ccc2)C[N]2(CC[N]3(CCN(Cc4cccc(C[N]5(CC[N](CCN(C1)C)(C)[Cu]15[OH][Cu]23[OH]1)C)c4)C)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CO.CO
• Title of publication: Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen.
• Authors of publication: Costas, Miquel; Ribas, Xavi; Poater, Albert; López Valbuena, Josep Maria; Xifra, Raül; Company, Anna; Duran, Miquel; Solà, Miquel; Llobet, Antoni; Corbella, Montserrat; Usón, Miguel Angel; Mahía, José; Solans, Xavier; Shan, Xiaopeng; Benet-Buchholz, Jordi
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3569 - 3581
• a: 14.685 ± 0.004 Å
• b: 17.307 ± 0.004 Å
• c: 16.475 ± 0.003 Å
• α: 90°
• β: 93.3 ± 0.02°
• γ: 90°
• Cell volume: 4180.2 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No