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Information card for entry 2007064
Preview
| Coordinates | 2007064.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-Trifluoromethyl-5-amino-1H-1,2,4-triazole |
|---|---|
| Formula | C3 H3 F3 N4 |
| Calculated formula | C3 H3 F3 N4 |
| SMILES | FC(F)(F)c1n[nH]c(n1)N |
| Title of publication | 5-Amino-3-trifluoromethyl-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Borbulevych, O. Ya.; Shishkin, O. V.; Desenko, S. M.; Chernenko, V. N.; Orlov, V. D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 3 |
| Pages of publication | 442 - 444 |
| a | 8.629 ± 0.003 Å |
| b | 9.599 ± 0.003 Å |
| c | 6.739 ± 0.003 Å |
| α | 90° |
| β | 90.29 ± 0.03° |
| γ | 90° |
| Cell volume | 558.2 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.121 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections | 0.312 |
| Weighted residual factors for significantly intense reflections | 0.172 |
| Goodness-of-fit parameter for all reflections | 1.059 |
| Goodness-of-fit parameter for significantly intense reflections | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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