Information card for entry 4126955

Structure parameters

• Common name: JLH-1-029
• Chemical name: JLH-1-029
• Formula: C23 H20 Cl2 N2 Ni O2
• Calculated formula: C23 H20 Cl2 N2 Ni O2
• SMILES: [Ni]1(Cl)(Cl)[N]2[C@@H]3c4ccccc4C[C@@H]3OC=2C2(CC2)C2O[C@H]3Cc4ccccc4[C@H]3[N]1=2
• Title of publication: Synthesis of Enantioenriched Allylic Silanes via Nickel-Catalyzed Reductive Cross-Coupling.
• Authors of publication: Hofstra, Julie L.; Cherney, Alan H.; Ordner, Ciara M.; Reisman, Sarah E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.2189 ± 0.0002 Å
• b: 10.5914 ± 0.0003 Å
• c: 22.0654 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2154.49 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No