Information card for entry 4134021

Structure parameters

• Chemical name: [K(222C)][(tBudmx)Cu2(NC6H4OMe)]
• Formula: C81 H116.5 Cu2 K N7 O9.75
• Calculated formula: C81 H116.5 Cu2 K N7 O9.75
• 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: 17.164 ± 0.003 Å
• b: 18.401 ± 0.003 Å
• c: 27.309 ± 0.004 Å
• α: 90°
• β: 104.668 ± 0.004°
• γ: 90°
• Cell volume: 8344 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No