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Information card for entry 7238824
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| Coordinates | 7238824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,5-dinitro-1H-pyrazole-1,4-diamine |
|---|---|
| Formula | C3 H4 N6 O4 |
| Calculated formula | C3 H4 N6 O4 |
| Title of publication | 4-Chloro-3,5-dinitropyrazole: a precursor for promising insensitive energetic compounds |
| Authors of publication | He, Chunlin; Zhang, Jiaheng; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2013 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | 2863 |
| a | 6.4359 ± 0.0004 Å |
| b | 12.7184 ± 0.0007 Å |
| c | 15.8769 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1299.59 ± 0.14 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
7238824.cif |
| 244387 | 2019-11-28 | cif/ Adding structures of 7238823, 7238824 via cif-deposit CGI script. |
7238824.cif |
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Users of the data should acknowledge the original authors of the
structural data.