Information card for entry 1547881

Structure parameters

• Formula: C19 H19 Br N2 Ni
• Calculated formula: C19 H19 Br N2 Ni
• SMILES: Br[Ni]1([n]2c(c3[n]1cccc3)cccc2)c1ccccc1C(C)C
• Title of publication: Dual nickel and Lewis acid catalysis for cross-electrophile coupling: the allylation of aryl halides with allylic alcohols.
• Authors of publication: Jia, Xue-Gong; Guo, Peng; Duan, Jicheng; Shu, Xing-Zhong
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 640 - 645
• a: 8.4028 ± 0.0011 Å
• b: 11.9498 ± 0.0009 Å
• c: 17.1489 ± 0.0017 Å
• α: 90°
• β: 94.163 ± 0.01°
• γ: 90°
• Cell volume: 1717.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No