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Information card for entry 4515876
Preview
| Coordinates | 4515876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225968 (current) | 2019-11-10 | cif/ Adding structures of 4515876 via cif-deposit CGI script. |
4515876.cif |
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Users of the data should acknowledge the original authors of the
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