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Information card for entry 2200550
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| Coordinates | 2200550.cif |
|---|---|
| Structure factors | 2200550.hkl |
| Original IUCr paper | HTML |
| Common name | 2,6-diamino-3,5-dinitro-1,4-pyrazine |
|---|---|
| Chemical name | 2,6-diamino-3,5-dinitro-1,4-pyrazine |
| Formula | C4 H4 N6 O4 |
| Calculated formula | C4 H4 N6 O4 |
| SMILES | n1c(N)c(N(=O)=O)nc(N(=O)=O)c1N |
| Title of publication | 2,6-Diamino-3,5-dinitropyrazine |
| Authors of publication | Gilardi, Richard D.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | o738 - o740 |
| a | 9.0136 ± 0.0018 Å |
| b | 12.96 ± 0.006 Å |
| c | 6.3936 ± 0.0013 Å |
| α | 90° |
| β | 100.77 ± 0.03° |
| γ | 90° |
| Cell volume | 733.7 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0957 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.1868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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