Information card for entry 4134353

Structure parameters

• Common name: 18085-ScL3
• Formula: C39 H63 N3 P3 Sc
• Calculated formula: C39 H63 N3 P3 Sc
• SMILES: [Sc]123([P](C(C)C)(CN1c1ccccc1)C(C)C)([P](CN2c1ccccc1)(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: 10.73 ± 0.002 Å
• b: 11.645 ± 0.003 Å
• c: 17.343 ± 0.003 Å
• α: 92.598 ± 0.007°
• β: 95.124 ± 0.007°
• γ: 109.713 ± 0.008°
• Cell volume: 2025.3 ± 0.7 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: 0.0476
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No