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Information card for entry 7714849
Preview
| Coordinates | 7714849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H6 N10 O6 |
|---|---|
| Calculated formula | C5 H6 N10 O6 |
| SMILES | O=N(=O)c1[n-]nc(N(=O)=O)c1N(=O)=O.n1(N)c([nH+]nc1)N |
| Title of publication | Synthesis and detonation characters of 3,4,5-1<i>H</i>-trinitropyrazole and its nitrogen-rich energetic salts. |
| Authors of publication | Lin, Chenchen; Yi, Pingping; Yi, Xiaoyi; He, Piao; Wang, Tingwei; Zhang, Jianguo |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2024 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 1430 - 1433 |
| a | 6.1145 ± 0.0005 Å |
| b | 8.7498 ± 0.0008 Å |
| c | 21.6564 ± 0.0019 Å |
| α | 90° |
| β | 94.974 ± 0.006° |
| γ | 90° |
| Cell volume | 1154.27 ± 0.17 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289509 (current) | 2024-02-04 | cif/ Updating files of 7714849 Original log message: Adding full bibliography for 7714849.cif. |
7714849.cif |
| 288559 | 2023-12-28 | cif/ Adding structures of 7714849 via cif-deposit CGI script. |
7714849.cif |
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Users of the data should acknowledge the original authors of the
structural data.