Information card for entry 4134027

Structure parameters

• Chemical name: (Mesdmx)Cu2(CNtBu)
• Formula: C85 H93.5 Cu2 N6 O2.5
• Calculated formula: C85 H93.5 Cu2 N6 O2.5
• 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: 12.031 ± 0.005 Å
• b: 14.049 ± 0.006 Å
• c: 24.368 ± 0.011 Å
• α: 99.925 ± 0.007°
• β: 99.557 ± 0.008°
• γ: 105.278 ± 0.007°
• Cell volume: 3816 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No