Information card for entry 1570069

Structure parameters

• Formula: C16 H12 F4 N2 O
• Calculated formula: C16 H12 F4 N2 O
• SMILES: O=C1N(c2ccccc2)[C@H](c2ncccc2)C[C@@]1(F)C(F)(F)F.O=C1N(c2ccccc2)[C@@H](c2ncccc2)C[C@]1(F)C(F)(F)F
• Title of publication: Photocatalytic redox-neutral selective single C(sp³)-F bond activation of perfluoroalkyl iminosulfides with alkenes and water.
• Authors of publication: Wang, Tao; Zong, Yuan-Yuan; Huang, Tao; Jin, Xiao-Ling; Wu, Li-Zhu; Liu, Qiang
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 11566 - 11572
• a: 15.5988 ± 0.0005 Å
• b: 8.2297 ± 0.0004 Å
• c: 12.1249 ± 0.0006 Å
• α: 90°
• β: 101.812 ± 0.004°
• γ: 90°
• Cell volume: 1523.56 ± 0.12 ų
• Cell temperature: 295 ± 7 K
• Ambient diffraction temperature: 295 ± 7 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: 0.1317
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No