Information card for entry 4119960

Structure parameters

• Common name: {[Cl2NN]Cu}2(NCH2CH2Ph)
• Formula: C42 H35 Cl8 Cu2 N5
• Calculated formula: C42 H35 Cl8 Cu2 N5
• SMILES: [Cu]12(N(c3c(Cl)cccc3Cl)C(=CC(=[N]2c2c(Cl)cccc2Cl)C)C)[Cu]2(N(c3c(Cl)cccc3Cl)C(=CC(=[N]2c2c(Cl)cccc2Cl)C)C)N1CCc1ccccc1
• Title of publication: Mechanistic Insights into C-H Amination via Dicopper Nitrenes
• Authors of publication: Mae Joanne B. Aguila; Yosra M. Badiei; Timothy H. Warren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9399 - 9406
• a: 11.953 ± 0.0013 Å
• b: 21.477 ± 0.002 Å
• c: 17.1024 ± 0.0018 Å
• α: 90°
• β: 105.269 ± 0.002°
• γ: 90°
• Cell volume: 4235.5 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No