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Information card for entry 7236062
Preview
| Coordinates | 7236062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium 3,4,5-trinitropyrazol-1-ide |
|---|---|
| Formula | C6 H7 N13 O6 |
| Calculated formula | C6 H7 N13 O6 |
| 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 | 6.311 ± 0.002 Å |
| b | 8.265 ± 0.003 Å |
| c | 13.717 ± 0.005 Å |
| α | 73.487 ± 0.005° |
| β | 80.058 ± 0.004° |
| γ | 79.551 ± 0.005° |
| Cell volume | 669 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1439 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| 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. |
7236062.cif |
| 233891 | 2019-11-23 | cif/ Adding structures of 7236061, 7236062, 7236063 via cif-deposit CGI script. |
7236062.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.