Information card for entry 4515697

Structure parameters

• Formula: C28 H47 Ni O4 P
• Calculated formula: C28 H47 Ni O4 P
• SMILES: [Ni]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)(OC(=CC(=[O]1)C)C)OC(=CC(=[O]2)C)C
• Title of publication: Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
• Authors of publication: Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6186
• a: 10.2938 ± 0.0013 Å
• b: 16.839 ± 0.002 Å
• c: 17.23 ± 0.002 Å
• α: 73.123 ± 0.002°
• β: 78.321 ± 0.002°
• γ: 87.036 ± 0.002°
• Cell volume: 2798.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No