Information card for entry 1564967

Structure parameters

• Formula: C26 H28 Cu2 N10 O5
• Calculated formula: C26 H28 Cu2 N10 O5
• Title of publication: Tuning the catecholase activity of bis(pyrazolyl)methane-based copper(II) complexes by substitutions of the ligand core: unraveling a dual O2/H2O2 oxidation mechanism
• Authors of publication: Jayaweera, Nuwanthaka P.; Hall, Ashley E.; Wilson, Ashton A.; Konkle, Mary E.; Wheeler, Kraig A.; Semeniuc, Radu F.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119507
• a: 38.1953 ± 0.0009 Å
• b: 38.1953 ± 0.0009 Å
• c: 10.8879 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13756.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No