Information card for entry 4134015

Structure parameters

• Chemical name: (Mesdmx)Cu2(NCMe)2
• Formula: C79 H83 Cu2 N7 O2
• Calculated formula: C79 H83 Cu2 N7 O2
• SMILES: [Cu]1(n2c(C(c3n1c(cc3)c1c(cc(cc1C)C)C)c1cccc3c1Oc1c(C3(C)C)cccc1C1c3n([Cu](n4c1ccc4c1c(cc(cc1C)C)C)[N]#CC)c(cc3)c1c(cc(cc1C)C)C)ccc2c1c(cc(cc1C)C)C)[N]#CC.O(CC)CC.N#CC
• 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: 17.5563 ± 0.0012 Å
• b: 19.7585 ± 0.0014 Å
• c: 20.6328 ± 0.0014 Å
• α: 90°
• β: 111.704 ± 0.002°
• γ: 90°
• Cell volume: 6649.8 ± 0.8 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: 0.0723
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No