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Information card for entry 2108767
Preview
| Coordinates | 2108767.cif |
|---|---|
| Structure factors | 2108767.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H6 N6 O12 |
|---|---|
| Calculated formula | C14 H6 N6 O12 |
| Title of publication | The crystal structure and thermal decomposition kinetics of <i>cis</i>-hexanitrostilbene |
| Authors of publication | Liu, Yunzhang; Chen, Lizhen; Wang, Jianlong; Chen, Jun; Wang, Jingqi; Pan, Hongxia |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| a | 21.221 ± 0.0006 Å |
| b | 10.308 ± 0.0003 Å |
| c | 19.4134 ± 0.0005 Å |
| α | 90° |
| β | 129.087 ± 0.001° |
| γ | 90° |
| Cell volume | 3296.17 ± 0.17 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108767.cif 2108767.hkl |
| 261293 | 2021-01-28 | cif/ hkl/ Adding structures of 2108767 via cif-deposit CGI script. |
2108767.cif 2108767.hkl |
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Users of the data should acknowledge the original authors of the
structural data.