Information card for entry 7055573

Structure parameters

• Formula: C21 H39 Cl3 Cu2 N2 O15
• Calculated formula: C21 H35 Cl3 Cu2 N2 O15
• 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: 11.55 ± 0.0008 Å
• b: 29.977 ± 0.002 Å
• c: 9.144 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3166 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No