Information card for entry 4132026

Structure parameters

• Chemical name: x0918
• Formula: C19 H14 F5 N O
• Calculated formula: C19 H14 F5 N O
• SMILES: FC(F)(F)C(=O)N1c2c(/C(=C\C(F)F)c3c(C1)ccc(c3)C)cccc2
• Title of publication: Electrochemical Difluoromethylarylation of Alkynes.
• Authors of publication: Xiong, Peng; Xu, He-Huan; Song, Jinshuai; Xu, Hai-Chao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 7
• Pages of publication: 2460 - 2464
• a: 7.923 ± 0.002 Å
• b: 9.918 ± 0.003 Å
• c: 10.534 ± 0.003 Å
• α: 84.008 ± 0.005°
• β: 79.819 ± 0.005°
• γ: 79.127 ± 0.005°
• Cell volume: 797.9 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No