Information card for entry 4122322

Structure parameters

• Common name: [Cl2NN]Cu-NH-2-pyr
• Formula: C22 H18 Cl4 Cu N4
• Calculated formula: C22 H18 Cl4 Cu N4
• SMILES: [Cu]12([n]3c(N2)cccc3)[N](c2c(Cl)cccc2Cl)=C(C=C(N1c1c(Cl)cccc1Cl)C)C
• Title of publication: Copper(II) Anilides in sp(3) C-H Amination.
• Authors of publication: Jang, Eun Sil; McMullin, Claire L.; Käß, Martina; Meyer, Karsten; Cundari, Thomas R.; Warren, Timothy H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 31
• Pages of publication: 10930 - 10940
• a: 15.608 ± 0.01 Å
• b: 8.241 ± 0.005 Å
• c: 17.842 ± 0.011 Å
• α: 90°
• β: 92.945 ± 0.008°
• γ: 90°
• Cell volume: 2292 ± 2 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: 0.0345
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No