Information card for entry 4514712

Structure parameters

• Formula: C28 H31 Ni P
• Calculated formula: C28 H31 Ni P
• SMILES: [NiH]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([c]2([c]4([c]3([c]15C)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: 8.8889 ± 0.0003 Å
• b: 15.1597 ± 0.0004 Å
• c: 17.8889 ± 0.0005 Å
• α: 91.217 ± 0.002°
• β: 96.831 ± 0.002°
• γ: 90.693 ± 0.002°
• Cell volume: 2392.67 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No