Information card for entry 4517530

Structure parameters

• Formula: C52 H96 Ni P4
• Calculated formula: C52 H96 Ni P4
• Title of publication: Nickel-Catalyzed Amination of Aryl Thioethers: A Combined Synthetic and Mechanistic Study
• Authors of publication: Bismuto, Alessandro; Delcaillau, Tristan; Müller, Patrick; Morandi, Bill
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 4630 - 4639
• a: 12.7568 ± 0.0002 Å
• b: 12.7744 ± 0.0002 Å
• c: 17.1688 ± 0.0003 Å
• α: 73.619 ± 0.002°
• β: 89.592 ± 0.001°
• γ: 75.811 ± 0.002°
• Cell volume: 2596.58 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No