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Information card for entry 2200417
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| Coordinates | 2200417.cif |
|---|---|
| Structure factors | 2200417.hkl |
| Original IUCr paper | HTML |
| Common name | 2,6-diamino-3,5-dinitro-1,4-pyrazine 1-oxide |
|---|---|
| Chemical name | 2,6-diamino-3,5-dinitro-1,4-pyrazine-1-oxide |
| Formula | C4 H4 N6 O5 |
| Calculated formula | C4 H4 N6 O5 |
| SMILES | [n]1(=O)c(N)c(N(=O)=O)nc(N(=O)=O)c1N |
| Title of publication | 2,6-Diamino-3,5-dinitro-1,4-pyrazine 1-oxide |
| 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 | 7 |
| Pages of publication | o657 - o658 |
| a | 5.7159 ± 0.0008 Å |
| b | 15.8498 ± 0.0014 Å |
| c | 8.4139 ± 0.0007 Å |
| α | 90° |
| β | 101.041 ± 0.007° |
| γ | 90° |
| Cell volume | 748.16 ± 0.14 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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