Information card for entry 4127334

Structure parameters

• Formula: C36 H42 N8 O2
• Calculated formula: C36 H42 N8 O2
• SMILES: O=C(OC)[C@@H](c1c2N(c3nc(N(c4nc(N(c5nc(N(c1ccc2)C)ccc5)C)ccc4)C)ccc3)C)C[C@@](C#N)(CC(C)C)C.O=C(OC)[C@H](c1c2N(c3nc(N(c4nc(N(c5nc(N(c1ccc2)C)ccc5)C)ccc4)C)ccc3)C)C[C@](C#N)(CC(C)C)C
• 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: 9.05225 ± 0.00014 Å
• b: 19.7715 ± 0.0003 Å
• c: 18.5487 ± 0.0003 Å
• α: 90°
• β: 98.6918 ± 0.0015°
• γ: 90°
• Cell volume: 3281.66 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No