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Information card for entry 4517125
Preview
| Coordinates | 4517125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H14 N22 O4 |
|---|---|
| Calculated formula | C8 H14 N22 O4 |
| SMILES | c1(nn(c2[n-]nnn2)c2c(nn(c12)c1[n-]nnn1)N(=O)=O)N(=O)=O.NNC(=[NH2+])N.NNC(=[NH2+])N |
| Title of publication | Synthesis of Thermally Stable and Insensitive Energetic Materials by Incorporating the Tetrazole Functionality into Fused Ring 3,6-Dinitropyrazolo-[4,3-c]Pyrazole Framework. |
| Authors of publication | Xia, Honglei; Zhang, Wenquan; Jin, Yunhe; Song, Siwei; Wang, Kangcai; Zhang, Qinghua |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| a | 7.9219 ± 0.0009 Å |
| b | 10.2466 ± 0.0012 Å |
| c | 11.8205 ± 0.0014 Å |
| α | 90° |
| β | 97.146 ± 0.003° |
| γ | 90° |
| Cell volume | 952.05 ± 0.19 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517125.cif |
| 242132 | 2019-11-26 | cif/ Adding structures of 4517125 via cif-deposit CGI script. |
4517125.cif |
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Users of the data should acknowledge the original authors of the
structural data.