Information card for entry 4134022

Structure parameters

• Chemical name: [K(222C)][(tBudmx)Cu2N(3,5-CF3C6H3)]
• Formula: C75 H95 Cu2 F6 K N7 O7
• Calculated formula: C75 H95 Cu2 F6 K N7 O7
• Title of publication: Electronic Structures and Reactivity Profiles of Aryl Nitrenoid-Bridged Dicopper Complexes.
• Authors of publication: Carsch, Kurtis M.; Lukens, James T.; DiMucci, Ida M.; Iovan, Diana A.; Zheng, Shao-Liang; Lancaster, Kyle M.; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.347 ± 0.002 Å
• b: 41.261 ± 0.006 Å
• c: 13.763 ± 0.002 Å
• α: 90°
• β: 97.39 ± 0.003°
• γ: 90°
• Cell volume: 7516.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No