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Information card for entry 2022213
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| Coordinates | 2022213.cif |
|---|---|
| Structure factors | 2022213.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride |
|---|---|
| Formula | C5 H10 Cl2 N8 |
| Calculated formula | C5 H10 Cl2 N8 |
| SMILES | c1(Cc2n[nH]c([nH+]2)N)n[nH]c([nH+]1)N.[Cl-].[Cl-] |
| Title of publication | Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride |
| Authors of publication | Li, Hongya; Yan, Biao; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| a | 18.962 ± 0.002 Å |
| b | 5.9225 ± 0.0007 Å |
| c | 11.6649 ± 0.0015 Å |
| α | 90° |
| β | 127.027 ± 0.001° |
| γ | 90° |
| Cell volume | 1045.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254580 (current) | 2020-07-25 | cif/ hkl/ Adding structures of 2022213 via cif-deposit CGI script. |
2022213.cif 2022213.hkl |
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Users of the data should acknowledge the original authors of the
structural data.