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Information card for entry 7246997
Preview
| Coordinates | 7246997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H2 N6 O6 |
|---|---|
| Calculated formula | C3 H2 N6 O6 |
| SMILES | c1(cnn(C(N(=O)=O)N(=O)=O)n1)N(=O)=O |
| Title of publication | Regulation of stability and density of energetic materials <i>via</i> isomerism. |
| Authors of publication | Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 30 |
| Pages of publication | 20168 - 20172 |
| a | 9.5399 ± 0.0011 Å |
| b | 8.8744 ± 0.0011 Å |
| c | 10.5124 ± 0.0014 Å |
| α | 90° |
| β | 116.97 ± 0.005° |
| γ | 90° |
| Cell volume | 793.2 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285532 (current) | 2023-08-05 | cif/ Updating files of 7246997, 7246998, 7246999, 7247000 Original log message: Adding full bibliography for 7246997--7247000.cif. |
7246997.cif |
| 285104 | 2023-07-09 | cif/ Adding structures of 7246997, 7246998, 7246999, 7247000 via cif-deposit CGI script. |
7246997.cif |
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Users of the data should acknowledge the original authors of the
structural data.