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Information card for entry 7236061
Preview
| Coordinates | 7236061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6,7-triamine |
|---|---|
| Formula | C3 H6 N8 |
| Calculated formula | C3 H6 N8 |
| Title of publication | Energetic fused triazoles – a promising C–N fused heterocyclic cation |
| Authors of publication | Yin, Ping; Zhang, Jiaheng; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2015 |
| Journal volume | 3 |
| Journal issue | 16 |
| Pages of publication | 8606 |
| a | 6.2275 ± 0.0011 Å |
| b | 7.017 ± 0.0012 Å |
| c | 7.951 ± 0.0013 Å |
| α | 75.693 ± 0.002° |
| β | 69.567 ± 0.002° |
| γ | 64.206 ± 0.002° |
| Cell volume | 291.27 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7236061.cif |
| 233891 | 2019-11-23 | cif/ Adding structures of 7236061, 7236062, 7236063 via cif-deposit CGI script. |
7236061.cif |
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Users of the data should acknowledge the original authors of the
structural data.