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Information card for entry 7019819
Preview
| Coordinates | 7019819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H4 N8 O6 |
|---|---|
| Calculated formula | C3 H4 N8 O6 |
| SMILES | O=N(=O)C(N(=O)=O)(N(=O)=O)CNn1nnnc1 |
| 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 | 9.9097 ± 0.0005 Å |
| b | 7.7761 ± 0.0004 Å |
| c | 11.7846 ± 0.0006 Å |
| α | 90° |
| β | 96.124 ± 0.005° |
| γ | 90° |
| Cell volume | 902.93 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019819.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7019819.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019819.cif |
| 64322 | 2012-08-12 | cif/ Adding structures of 7019818, 7019819, 7019820, 7019821, 7019822, 7019823 via cif-deposit CGI script. |
7019819.cif |
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Users of the data should acknowledge the original authors of the
structural data.