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Information card for entry 8106860
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| Coordinates | 8106860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-dinitro-1,3,5-oxadiazinane |
|---|---|
| Formula | C3 H6 N4 O5 |
| Calculated formula | C3 H6 N4 O5 |
| SMILES | O=N(=O)N1CN(N(=O)=O)COC1 |
| Title of publication | The crystal structure of 3,5-dinitro-1,3,5-oxadiazinane, C3H6N4O5 |
| Authors of publication | Jing, Li; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 311 - 312 |
| a | 5.8128 ± 0.0013 Å |
| b | 17.2389 ± 0.0014 Å |
| c | 7.1072 ± 0.0006 Å |
| α | 90° |
| β | 112.056 ± 0.016° |
| γ | 90° |
| Cell volume | 660.07 ± 0.18 Å3 |
| Cell temperature | 103 K |
| Ambient diffraction temperature | 103 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281695 (current) | 2023-03-07 | cif/ Adding structures of 8106860 via cif-deposit CGI script. |
8106860.cif |
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Users of the data should acknowledge the original authors of the
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