Information card for entry 7156734

Structure parameters

• Formula: C14 H10 F3 N S
• Calculated formula: C14 H10 F3 N S
• Title of publication: Transition metal-free α-C_sp³-H oxidative sulfuration of benzyl thiosulfates with anilines to form N-aryl thioamides.
• Authors of publication: Qiao, Mengjun; Zhang, Jinli; Chen, Ling; Zhou, Fengyi; Zhang, Yali; Zhou, Lingfei; Wu, Yangjie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3790 - 3796
• a: 13.5721 ± 0.0006 Å
• b: 12.8938 ± 0.0008 Å
• c: 7.9189 ± 0.0004 Å
• α: 90°
• β: 106.101 ± 0.005°
• γ: 90°
• Cell volume: 1331.42 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0764
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No