Information card for entry 4127317

Structure parameters

• Formula: C20 H24 Br N2 Ni
• Calculated formula: C20 H24 Br N2 Ni
• SMILES: Br[Ni]1[n]2c(ccc3c2c2[n]1c(ccc2cc3)[C@@H](C)CC)[C@H](C)CC
• Title of publication: Mechanism of Ni-Catalyzed Reductive 1,2-Dicarbofunctionalization of Alkenes.
• Authors of publication: Lin, Qiao; Diao, Tianning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 7.7077 ± 0.0011 Å
• b: 19.398 ± 0.003 Å
• c: 12.6503 ± 0.0019 Å
• α: 90°
• β: 106.879 ± 0.0018°
• γ: 90°
• Cell volume: 1809.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No