Information card for entry 4517532

Structure parameters

• Formula: C13 H13 N O2 S
• Calculated formula: C13 H13 N O2 S
• 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: 14.4888 ± 0.0002 Å
• b: 5.6004 ± 0.0001 Å
• c: 15.206 ± 0.0002 Å
• α: 90°
• β: 109.454 ± 0.002°
• γ: 90°
• Cell volume: 1163.42 ± 0.03 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No