Information card for entry 4515876

Structure parameters

• Common name: 2,2,2-trifluoro-N-phenylacetamide
• Chemical name: 2,2,2-trifluoro-N-phenylacetamide
• Formula: C8 H6 F3 N O
• Calculated formula: C8 H6 F3 N O
• SMILES: FC(C(=O)Nc1ccccc1)(F)F
• Title of publication: Supramolecular Packing of a Series of <i>N</i>-Phenylamides and the Role of NH···O=C Interactions.
• Authors of publication: Pagliari, Anderson B.; Orlando, Tainára; Salbego, Paulo R. S.; Zimmer, Geórgia C; Hörner, Manfredo; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 13850 - 13861
• a: 5.1753 ± 0.0014 Å
• b: 19.084 ± 0.004 Å
• c: 8.2765 ± 0.0018 Å
• α: 90°
• β: 90.302 ± 0.009°
• γ: 90°
• Cell volume: 817.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1606
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No