Information card for entry 4517533

Structure parameters

• Formula: C36 H61 Br Ni O P2
• Calculated formula: C36 H61 Br Ni O 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: 10.5652 ± 0.0001 Å
• b: 22.4696 ± 0.0001 Å
• c: 15.3099 ± 0.0001 Å
• α: 90°
• β: 105.292 ± 0.001°
• γ: 90°
• Cell volume: 3505.82 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No