Information card for entry 4135016

Structure parameters

• Formula: C34 H31 Cl4 N4 Ni2 O2
• Calculated formula: C34 H31 Cl4 N4 Ni2 O2
• SMILES: [Ni]12(Cl)([Cl][Ni]3(Cl)([Cl]1)[N]1=C(O[C@H]4[C@@H]1c1c(C4)cccc1)c1[n]3c(ccc1)CC)[N]1=C(O[C@H]3[C@@H]1c1c(C3)cccc1)c1[n]2c(ccc1)CC
• 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: 10.9629 ± 0.0005 Å
• b: 9.5777 ± 0.0004 Å
• c: 17.0234 ± 0.0008 Å
• α: 90°
• β: 108.478 ± 0.001°
• γ: 90°
• Cell volume: 1695.3 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No