Information card for entry 4515483

Structure parameters

• Formula: C71 H72 N2 Ni
• Calculated formula: C71 H72 N2 Ni
• SMILES: [Ni]12(=C3N(CCN3c3c(cc(cc3[C@@H](c3ccccc3)C)C)[C@@H](c3ccccc3)C)c3c(cc(cc3[C@@H](c3ccccc3)C)C)[C@@H](c3ccccc3)C)([CH2]=[CH]1c1ccccc1)[CH2]=[CH]2c1ccccc1.c1ccccc1
• Title of publication: Nickel/N-Heterocyclic Carbene Complex-Catalyzed Enantioselective Redox-Neutral Coupling of Benzyl Alcohols and Alkynes to Allylic Alcohols
• Authors of publication: Cai, Yuan; Zhang, Jia-Wen; Li, Feng; Liu, Jia-Ming; Shi, Shi-Liang
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 1
• a: 14.9159 ± 0.0005 Å
• b: 18.747 ± 0.0007 Å
• c: 20.4012 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5704.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No