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Information card for entry 7019821
Preview
| Coordinates | 7019821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-amino-3,5-dinitro-1,2,4-triazole |
|---|---|
| Chemical name | 1-amino-3,5-dinitro-1,2,4-triazole |
| Formula | C2 H2 N6 O4 |
| Calculated formula | C2 H2 N6 O4 |
| SMILES | O=N(=O)c1nc(nn1N)N(=O)=O |
| Title of publication | Amination of energetic anions: high-performing energetic materials. |
| Authors of publication | Klapötke, Thomas M; Piercey, Davin G.; Stierstorfer, Jörg |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 31 |
| Pages of publication | 9451 - 9459 |
| a | 8.3125 ± 0.0007 Å |
| b | 11.4102 ± 0.0008 Å |
| c | 13.5629 ± 0.0016 Å |
| α | 78.074 ± 0.008° |
| β | 77.335 ± 0.008° |
| γ | 89.873 ± 0.006° |
| Cell volume | 1226.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7019821.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019821.cif |
| 64322 | 2012-08-12 | cif/ Adding structures of 7019818, 7019819, 7019820, 7019821, 7019822, 7019823 via cif-deposit CGI script. |
7019821.cif |
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Users of the data should acknowledge the original authors of the
structural data.