Information card for entry 4515702

Structure parameters

• Formula: C24 H28 N2 Ni O8
• Calculated formula: C24 H28 N2 Ni O8
• SMILES: C1(=CC(C)=[O][Ni]2([n]3cc(ccc3)C(=O)OC)(O1)([n]1cc(ccc1)C(=O)OC)[O]=C(C=C(C)O2)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: 6.736 ± 0.003 Å
• b: 8.129 ± 0.003 Å
• c: 11.969 ± 0.005 Å
• α: 101.952 ± 0.014°
• β: 99.095 ± 0.008°
• γ: 99.806 ± 0.009°
• Cell volume: 619 ± 0.4 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: 0.0273
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No