Information card for entry 2242645

Structure parameters

• Chemical name: (<i>E</i>)-2-(3,3,3-trifluoroprop-1-en-1-yl)aniline
• Formula: C9 H8 F3 N
• Calculated formula: C9 H8 F3 N
• SMILES: FC(F)(F)/C=C/c1c(N)cccc1
• Title of publication: Crystal Structure of (<i>E</i>)-2-(3,3,3-trifluoroprop-1-en-1-yl)aniline
• Authors of publication: Kubono, Koji; Tani, Keita; Omote, Masaaki; Ogawa, Futa; Matsumoto, Taisuke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1448 - 1450
• a: 7.3925 ± 0.0004 Å
• b: 6.2777 ± 0.0003 Å
• c: 18.6065 ± 0.0009 Å
• α: 90°
• β: 96.243 ± 0.007°
• γ: 90°
• Cell volume: 858.37 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes