Information card for entry 4134359

Structure parameters

• Common name: 19023-NiLa
• Formula: C39 H63 La N3 Ni P3
• Calculated formula: C39 H63 La N3 Ni P3
• SMILES: c1ccccc1N1C[P](C(C)C)(C(C)C)[Ni]23[La]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: 20.8114 ± 0.0005 Å
• b: 20.8114 ± 0.0005 Å
• c: 20.8114 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9013.7 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No