Information card for entry 4135012

Structure parameters

• Formula: C12 H18 Br2 N2 Ni O2
• Calculated formula: C12 H18 Br2 N2 Ni O2
• SMILES: [Ni]1(Br)(Br)([n]2c(cccc2C2=[N]1[C@H](CO2)C(C)C)C)[OH2]
• 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: 9.3332 ± 0.0014 Å
• b: 12.1683 ± 0.0018 Å
• c: 14.396 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No