Information card for entry 4119963

Structure parameters

• Common name: [Cl2NNCu](NHC6CH10)
• Formula: C23 H24 Cl4 Cu N3
• Calculated formula: C23 H24 Cl4 Cu N3
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)c1c(Cl)cccc1Cl)[NH]=C1CCCCC1
• 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: 24.85 ± 0.007 Å
• b: 31.445 ± 0.009 Å
• c: 12.115 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9467 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No