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Information card for entry 4120033
Preview
| Coordinates | 4120033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Hx2-DNBTO |
|---|---|
| Chemical name | dihydroxylammonium 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate |
| Formula | C4 H8 N10 O8 |
| Calculated formula | C4 H8 N10 O8 |
| SMILES | N(=O)(=O)c1nn(c(c2n(nc(n2)N(=O)=O)[O-])n1)[O-].O[NH3+].[NH3+]O |
| Title of publication | A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides |
| Authors of publication | Alexander A. Dippold; Thomas M. Klapötke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9931 - 9938 |
| a | 7.3072 ± 0.0009 Å |
| b | 5.243 ± 0.0008 Å |
| c | 14.403 ± 0.002 Å |
| α | 90° |
| β | 91.498 ± 0.013° |
| γ | 90° |
| Cell volume | 551.61 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120033.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120033.cif |
| 104929 | 2014-03-11 | cif/ Adding structures of 4120033 via cif-deposit CGI script. |
4120033.cif |
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Users of the data should acknowledge the original authors of the
structural data.