Information card for entry 4514713

Structure parameters

• Formula: C28 H30 Br Ni P
• Calculated formula: C28 H30 Br Ni P
• SMILES: Br[Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([c]2([c]1([c]4([c]35C)C)C)C)C
• Title of publication: Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
• Authors of publication: Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 3849
• a: 16.7529 ± 0.0001 Å
• b: 10.1199 ± 0.0001 Å
• c: 14.6061 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2476.28 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No