Information card for entry 4517531

Structure parameters

• Formula: C33 H56 Br2 Ni P2
• Calculated formula: C33 H56 Br2 Ni P2
• 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: 12.2203 ± 0.0001 Å
• b: 18.687 ± 0.0001 Å
• c: 15.2866 ± 0.0001 Å
• α: 90°
• β: 99.052 ± 0.001°
• γ: 90°
• Cell volume: 3447.38 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No