Information card for entry 4118792

Structure parameters

• Common name: [Cl2NN]Cu(py)
• Formula: C22 H18 Cl4 Cu N3
• Calculated formula: C22 H18 Cl4 Cu N3
• SMILES: [Cu]1(N(c2c(Cl)cccc2Cl)C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)[n]1ccccc1
• Title of publication: Reaction of CuIwith Dialkyl Peroxides: CuII-Alkoxides, Alkoxy Radicals, and Catalytic C-H Etherification
• Authors of publication: Raymond T. Gephart; Claire L. McMullin; Nicholas G. Sapiezynski; Eun Sil Jang; Mae Joanne B. Aguila; Thomas R. Cundari; Timothy H. Warren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17350 - 17353
• a: 7.7863 ± 0.0012 Å
• b: 11.916 ± 0.0019 Å
• c: 14.044 ± 0.002 Å
• α: 66.302 ± 0.002°
• β: 82.377 ± 0.002°
• γ: 79.641 ± 0.002°
• Cell volume: 1171.1 ± 0.3 ų
• Cell temperature: 248 ± 2 K
• Ambient diffraction temperature: 248 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No