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Information card for entry 4124272
Preview
| Coordinates | 4124272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H7 N9 O2 |
|---|---|
| Calculated formula | C3 H7 N9 O2 |
| SMILES | n1onc(N)c1c1nnnn1[O-].[NH3+]N |
| Title of publication | Enforced Layer-by-layer Stacking of Energetic Salts towards High-performance Insensitive Energetic Materials. |
| Authors of publication | Zhang, Jiaheng; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Pages of publication | 150814061208001 |
| a | 6.6282 ± 0.0001 Å |
| b | 9.0232 ± 0.0002 Å |
| c | 13.2843 ± 0.0002 Å |
| α | 90° |
| β | 99.631 ± 0.001° |
| γ | 90° |
| Cell volume | 783.3 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4124272.cif |
| 153437 | 2015-08-15 | cif/ Adding structures of 4124272 via cif-deposit CGI script. |
4124272.cif |
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Users of the data should acknowledge the original authors of the
structural data.