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Information card for entry 4133311
Preview
| Coordinates | 4133311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H5 N9 O3 |
|---|---|
| Calculated formula | C3 H5 N9 O3 |
| SMILES | n1c(N=N([O-])=O)nnc2nncn12.[NH3+]O |
| Title of publication | Conjugated Energetic Salts Based on Fused Rings: Insensitive and Highly Dense Materials. |
| Authors of publication | Hu, Lu; Yin, Ping; Zhao, Gang; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Gao, Haixiang; Shreeve, Jean'ne M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 44 |
| Pages of publication | 15001 - 15007 |
| a | 7.1275 ± 0.0002 Å |
| b | 13.5886 ± 0.0004 Å |
| c | 8.1305 ± 0.0002 Å |
| α | 90° |
| β | 97.048 ± 0.001° |
| γ | 90° |
| Cell volume | 781.51 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133311.cif |
| 243132 | 2019-11-26 | cif/ Adding structures of 4133311 via cif-deposit CGI script. |
4133311.cif |
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Users of the data should acknowledge the original authors of the
structural data.