Information card for entry 4134020

Structure parameters

• Chemical name: [K(222C)][(Mesdmx)Cu2(NC6H4OMe)]
• Formula: C94 H107 Cu2 K N7 O8
• Calculated formula: C94 H107 Cu2 K N7 O8
• SMILES: [Cu]123[Cu]4(n5c(C(c6c7Oc8c(C(c9n1c(cc9)c1c(cc(cc1C)C)C)c1n2c(cc1)c1c(cc(cc1C)C)C)cccc8C(C)(C)c7ccc6)c1n4c(cc1)c1c(cc(cc1C)C)C)ccc5c1c(cc(cc1C)C)C)N3c1ccc(OC)cc1.[K]1234567[O]8CC[N]96CC[O]4CC[O]5CC[N]7(CC[O]1CC8)CC[O]3CC[O]2CC9
• 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: 17.7584 ± 0.0002 Å
• b: 26.265 ± 0.0003 Å
• c: 24.6763 ± 0.0003 Å
• α: 90°
• β: 105.261 ± 0.0012°
• γ: 90°
• Cell volume: 11103.8 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No