Information card for entry 4134361

Structure parameters

• Common name: 18007-NiGaL3
• Formula: C39 H63 Ga N3 Ni P3
• Calculated formula: C39 H63 Ga N3 Ni P3
• SMILES: [Ga]123[Ni]([P](CN1c1ccccc1)(C(C)C)C(C)C)([P](CN2c1ccccc1)(C(C)C)C(C)C)[P](CN3c1ccccc1)(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: 12.6 ± 0.008 Å
• b: 18.048 ± 0.007 Å
• c: 19.885 ± 0.007 Å
• α: 65.539 ± 0.006°
• β: 88.58 ± 0.02°
• γ: 79.34 ± 0.02°
• Cell volume: 4038 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No