Information card for entry 4134354

Structure parameters

• Common name: 18085-YL3
• Formula: C39 H63 N3 P3 Y
• Calculated formula: C39 H63 N3 P3 Y
• SMILES: [Y]123([P](CN1c1ccccc1)(C(C)C)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: 10.7947 ± 0.0009 Å
• b: 11.3362 ± 0.0011 Å
• c: 18.6897 ± 0.0019 Å
• α: 91.847 ± 0.003°
• β: 92.356 ± 0.002°
• γ: 117.344 ± 0.002°
• Cell volume: 2026.4 ± 0.3 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: 0.0544
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No