Information card for entry 4134028

Structure parameters

• Chemical name: (tBudmx)Cu2(CNtBu)2
• Formula: C63 H82 Cu2 N6 O2
• Calculated formula: C63 H82 Cu2 N6 O2
• 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: 16.3247 ± 0.0007 Å
• b: 18.2917 ± 0.0008 Å
• c: 20.5023 ± 0.0009 Å
• α: 90°
• β: 106.3 ± 0.001°
• γ: 90°
• Cell volume: 5876 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No