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Information card for entry 7239564
Preview
| Coordinates | 7239564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,5-dinitro-N1-(2,2,2-trinitroethyl)-1H-pyrazole-1,4-diamine |
|---|---|
| Formula | C5 H5 N9 O10 |
| Calculated formula | C5 H5 N9 O10 |
| Title of publication | Polynitro-substituted pyrazoles and triazoles as potential energetic materials and oxidizers |
| Authors of publication | Yin, Ping; Zhang, Jiaheng; He, Chunlin; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2014 |
| Journal volume | 2 |
| Journal issue | 9 |
| Pages of publication | 3200 |
| a | 11.0318 ± 0.0017 Å |
| b | 10.0035 ± 0.0015 Å |
| c | 22.999 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2538.1 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239564.cif |
| 244774 | 2019-11-28 | cif/ Adding structures of 7239564, 7239565, 7239566 via cif-deposit CGI script. |
7239564.cif |
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Users of the data should acknowledge the original authors of the
structural data.