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Information card for entry 2022348
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| Coordinates | 2022348.cif |
|---|---|
| Structure factors | 2022348.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1<i>H</i>-1,2,4-Triazolium perchlorate |
|---|---|
| Formula | C2 H4 Cl N3 O4 |
| Calculated formula | C2 H4 Cl N3 O4 |
| Title of publication | Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate |
| Authors of publication | Kumasaki, Mieko; Gontani, Saori; Mori, Kanae; Matsumoto, Shinya; Inoue, Kazuki |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 197 - 201 |
| a | 5.1859 ± 0.0001 Å |
| b | 11.8497 ± 0.0001 Å |
| c | 9.6461 ± 0.0001 Å |
| α | 90° |
| β | 96.153 ± 0.001° |
| γ | 90° |
| Cell volume | 589.351 ± 0.014 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266206 (current) | 2021-06-06 | cif/ Updating files of 2022348 Original log message: Adding full bibliography for 2022348.cif. |
2022348.cif 2022348.hkl |
| 264000 | 2021-04-09 | cif/ hkl/ Adding structures of 2022348 via cif-deposit CGI script. |
2022348.cif 2022348.hkl |
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Users of the data should acknowledge the original authors of the
structural data.