Information card for entry 4135013

Structure parameters

• Formula: C61 H45 Cl9 O2
• Calculated formula: C61 H45 Cl9 O2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c(c2c(cc1c1ccc(cc1)c1ccccc1)cccc2)c1c(OCc2ccccc2)c(cc2c1cccc2)c1ccc(cc1)c1ccccc1)Cc1ccccc1
• Title of publication: Enantioselective Ni-Catalyzed Electrochemical Synthesis of Biaryl Atropisomers.
• Authors of publication: Qiu, Hui; Shuai, Bin; Wang, Yun-Zhao; Liu, Dong; Chen, Yue-Gang; Gao, Pei-Sen; Ma, Hong-Xing; Chen, Song; Mei, Tian-Sheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 22
• Pages of publication: 9872 - 9878
• a: 14.2816 ± 0.0013 Å
• b: 14.9089 ± 0.0012 Å
• c: 26.853 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5717.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No