Information card for entry 1556261

Structure parameters

• Formula: C13 H7 F6 N S
• Calculated formula: C13 H7 F6 N S
• SMILES: S(c1c(F)c(F)nc(F)c1F)C(F)(F)Cc1ccccc1
• Title of publication: A novel photoredox-active group for the generation of fluorinated radicals from difluorostyrenes
• Authors of publication: Zubkov, Mikhail O.; Kosobokov, Mikhail D.; Levin, Vitalij V.; Kokorekin, Vladimir A.; Korlyukov, Alexander A.; Hu, Jinbo; Dilman, Alexander D.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 737 - 741
• a: 9.5947 ± 0.0011 Å
• b: 4.8799 ± 0.0006 Å
• c: 13.6316 ± 0.0016 Å
• α: 90°
• β: 94.414 ± 0.002°
• γ: 90°
• Cell volume: 636.35 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No