Information card for entry 7055575

Structure parameters

• Formula: C26 H38 Cl2 Cu2 N4 O12
• Calculated formula: C26 H38 Cl2 Cu2 N4 O12
• SMILES: C(COC)[N]12[Cu]3(ON(=O)=O)([O]4[Cu]5([N](Cc6c4ccc(c6)Cl)(CCOC)CC[O]5C)([O]3c3ccc(cc3C1)Cl)ON(=O)=O)[O](CC2)C
• Title of publication: Catecholase activity of Mannich-based dinuclear CuIIcomplexes with theoretical modeling: new insight into the solvent role in the catalytic cycle
• Authors of publication: Sanyal, Ria; Kundu, Priyanka; Rychagova, Elena; Zhigulin, Grigory; Ketkov, Sergey; Ghosh, Bipinbihari; Chattopadhyay, Shyamal Kumar; Zangrando, Ennio; Das, Debasis
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 6623
• a: 14.1999 ± 0.0004 Å
• b: 13.2826 ± 0.0004 Å
• c: 17.8412 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3365.06 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No