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Information card for entry 7056413
Preview
| Coordinates | 7056413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H7 N11 O11 |
|---|---|
| Calculated formula | C3 H7 N11 O11 |
| SMILES | O=N(=O)C(N(=O)=O)(N(=O)=O)n1nc(N(=O)=O)nc1N=N([O-])=O.O.[NH3+]N |
| Title of publication | Green primary energetic materials based on N-(3-nitro-1-(trinitromethyl)-1H-1,2,4-triazol-5-yl)nitramide |
| Authors of publication | Liu, Tianlin; Qi, Xiujuan; Wang, Kangcai; Zhang, Jiaheng; Zhang, Wenquan; Zhang, Qinghua |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 17 |
| Pages of publication | 9070 - 9076 |
| a | 8.228 ± 0.0004 Å |
| b | 7.3357 ± 0.0003 Å |
| c | 11.3167 ± 0.0005 Å |
| α | 90° |
| β | 94.923 ± 0.003° |
| γ | 90° |
| Cell volume | 680.54 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056413.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056413.cif |
| 198662 | 2017-07-12 | cif/ Adding structures of 7056409, 7056410, 7056411, 7056412, 7056413, 7056414, 7056415, 7056416 via cif-deposit CGI script. |
7056413.cif |
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Users of the data should acknowledge the original authors of the
structural data.