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Information card for entry 2242460
Preview
| Coordinates | 2242460.cif |
|---|---|
| Structure factors | 2242460.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2,2-Trifluoroacetophenone |
|---|---|
| Formula | C8 H5 F3 O |
| Calculated formula | C8 H5 F3 O |
| SMILES | FC(F)(F)C(=O)c1ccccc1 |
| Title of publication | Crystal packing analysis of <i>in situ</i> cryocrystallized 2,2,2-trifluoroacetophenone |
| Authors of publication | Dey, Dhananjay; Sirohiwal, Abhishek; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 607 - 612 |
| a | 13.8129 ± 0.0003 Å |
| b | 12.6034 ± 0.0002 Å |
| c | 8.3595 ± 0.0002 Å |
| α | 90° |
| β | 90.396 ± 0.001° |
| γ | 90° |
| Cell volume | 1455.27 ± 0.05 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242460.cif 2242460.hkl |
| 207553 | 2018-04-30 | cif/ hkl/ Adding structures of 2242460 via cif-deposit CGI script. |
2242460.cif 2242460.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.