Information card for entry 4515699

Structure parameters

• Formula: C24 H32 N2 Ni O4
• Calculated formula: C24 H32 N2 Ni O4
• SMILES: O1[Ni]2([n]3cc(cc(c3)C)C)([n]3cc(cc(c3)C)C)([O]=C(C=C1C)C)[O]=C(C=C(C)O2)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: 7.96 ± 0.002 Å
• b: 8.085 ± 0.002 Å
• c: 9.656 ± 0.002 Å
• α: 108.25 ± 0.003°
• β: 93.812 ± 0.003°
• γ: 94.208 ± 0.003°
• Cell volume: 585.9 ± 0.2 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: 0.0334
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No