Information card for entry 4134357

Structure parameters

• Common name: 17066-NiScL3
• Formula: C39 H63 N3 Ni P3 Sc
• Calculated formula: C39 H63 N3 Ni P3 Sc
• SMILES: c1(ccccc1)N1C[P](C(C)C)(C(C)C)[Ni]23[Sc]1(N(c1ccccc1)C[P]2(C(C)C)C(C)C)N(c1ccccc1)C[P]3(C(C)C)C(C)C
• Title of publication: Rare-Earth Supported Nickel Catalysts for Alkyne Semihydrogenation: Chemo- and Regioselectivity Impacted by the Lewis Acidity and Size of the Support.
• Authors of publication: Ramirez, Bianca L.; Lu, Connie C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 14.7276 ± 0.0006 Å
• b: 14.7276 ± 0.0006 Å
• c: 34.9107 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6557.7 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No