Information card for entry 7055574

Structure parameters

• Formula: C26 H40 Cl4 Cu2 N2 O15
• Calculated formula: C26 H38 Cl4 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: 9.7971 ± 0.0004 Å
• b: 11.2747 ± 0.0004 Å
• c: 18.5531 ± 0.0009 Å
• α: 97.974 ± 0.002°
• β: 92.99 ± 0.002°
• γ: 114.816 ± 0.001°
• Cell volume: 1828.2 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No