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Information card for entry 2022482
Preview
| Coordinates | 2022482.cif |
|---|---|
| Structure factors | 2022482.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanone |
|---|---|
| Formula | C17 H7 F8 N3 O |
| Calculated formula | C17 H7 F8 N3 O |
| SMILES | FC(F)(F)c1n(nnc1C(=O)c1ccc(cc1)C)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone |
| Authors of publication | Pokhodylo, Nazariy T.; Slyvka, Yurii; Goreshnik, Evgeny; Lytvyn, Roman |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| a | 6.7605 ± 0.0006 Å |
| b | 15.065 ± 0.001 Å |
| c | 16.0849 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1638.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 0.12 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269597 (current) | 2021-10-06 | cif/ hkl/ Adding structures of 2022482 via cif-deposit CGI script. |
2022482.cif 2022482.hkl |
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Users of the data should acknowledge the original authors of the
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