Information card for entry 4119962

Structure parameters

• Common name: [Cl2NNCu](NHCHCH2Ph)
• Formula: C25 H22 Cl4 Cu N3
• Calculated formula: C25 H22 Cl4 Cu N3
• SMILES: [Cu]1(N(c2c(Cl)cccc2Cl)C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)[NH]=CCc1ccccc1
• 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: 8.136 ± 0.0017 Å
• b: 23.693 ± 0.005 Å
• c: 13.613 ± 0.003 Å
• α: 90°
• β: 105.323 ± 0.003°
• γ: 90°
• Cell volume: 2530.8 ± 0.9 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: 0.111
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No