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Information card for entry 7245898
Preview
| Coordinates | 7245898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 N8 O9 |
|---|---|
| Calculated formula | C4 N8 O9 |
| SMILES | O=C1N(N=C(N(=O)=O)C1=N#N)C(N(=O)=O)(N(=O)=O)N(=O)=O |
| Title of publication | A series of N-trinitromethyl-substituted polynitro-pyrazoles: high-energy-density materials with positive oxygen balances |
| Authors of publication | Ding, Lujia; Ge, Ruirong; Wang, Pengcheng; Li, Dongxue; Lin, Qiuhan; Lu, Ming; Xu, Yuangang |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 51 |
| Pages of publication | 33304 - 33312 |
| a | 8.4799 ± 0.0007 Å |
| b | 11.5935 ± 0.0009 Å |
| c | 10.6812 ± 0.0008 Å |
| α | 90° |
| β | 93.431 ± 0.003° |
| γ | 90° |
| Cell volume | 1048.2 ± 0.14 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 3 |
| 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 | 0.0778 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279486 (current) | 2022-11-23 | cif/ Adding structures of 7245891, 7245892, 7245893, 7245894, 7245895, 7245896, 7245897, 7245898, 7245899 via cif-deposit CGI script. |
7245898.cif |
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Users of the data should acknowledge the original authors of the
structural data.