Information card for entry 4134030

Structure parameters

• Chemical name: LCu_dimer
• Formula: C46 H50 Cl4 Cu2 N4
• Calculated formula: C46 H50 Cl4 Cu2 N4
• SMILES: [Cu]12[Cu]([n]3c(=C(c4n1c(cc4)C(C)(C)C)c1c(Cl)cccc1Cl)ccc3C(C)(C)C)n1c(C(=c3[n]2c(cc3)C(C)(C)C)c2c(Cl)cccc2Cl)ccc1C(C)(C)C
• 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: 11.189 ± 0.009 Å
• b: 17.657 ± 0.012 Å
• c: 22.207 ± 0.015 Å
• α: 90°
• β: 95.88 ± 0.02°
• γ: 90°
• Cell volume: 4364 ± 5 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: 0.0522
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No