Information card for entry 4127336

Structure parameters

• Formula: C37 H43 Cl3 N8 O2
• Calculated formula: C37 H43 Cl3 N8 O2
• SMILES: N1(c2nc(N(c3nc(N(c4nc(N(c5c([C@H](C[C@@](C#N)(CC(C)C)C)C(=O)OC)c1ccc5)C)ccc4)C)ccc3)C)ccc2)C.ClC(Cl)Cl.N1(c2nc(N(c3nc(N(c4nc(N(c5c([C@@H](C[C@](C#N)(CC(C)C)C)C(=O)OC)c1ccc5)C)ccc4)C)ccc3)C)ccc2)C.ClC(Cl)Cl
• Title of publication: Radical Reactivity, Catalysis and Reaction Mechanism of Arylcopper(II) Compounds: The Missing Link in Organocopper Chemistry.
• Authors of publication: Zhang, Qian; Wang, Ting; Zhang, Xinhao; Tong, Shuo; Wu, Yun-Dong; Wang, Mei-Xiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 22.8735 ± 0.0003 Å
• b: 13.41873 ± 0.00018 Å
• c: 24.0089 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7369.13 ± 0.17 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No