Information card for entry 1550558

Structure parameters

• Common name: 17111_Complex-3
• Chemical name: NiLu(iPr2PCH2NPh)3
• Formula: C46 H71 Lu N3 Ni P3
• Calculated formula: C46 H71 Lu N3 Ni P3
• SMILES: [Lu]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.Cc1ccccc1
• Title of publication: Bimetallic nickel-lutetium complexes: Tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment
• Authors of publication: Lu, Connie; Ramirez, Bianca L.; Sharma, Prachi; Eisenhart, Reed; Gagliardi, Laura
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.9011 ± 0.0007 Å
• b: 14.025 ± 0.0007 Å
• c: 25.5191 ± 0.0014 Å
• α: 90°
• β: 94.979 ± 0.002°
• γ: 90°
• Cell volume: 4599.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No