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Information card for entry 4517127
Preview
| Coordinates | 4517127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H16 N20 O6 |
|---|---|
| Calculated formula | C8 H16 N20 O6 |
| SMILES | c1(N(=O)=O)c2c(c(nn2c2[n-]nnn2)N(=O)=O)n(c2[n-]nnn2)n1.O.[NH2+]=C(N)N.C(=[NH2+])(N)N.O |
| 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 | 3.6702 ± 0.0018 Å |
| b | 17.111 ± 0.009 Å |
| c | 15.423 ± 0.008 Å |
| α | 90° |
| β | 93.154 ± 0.012° |
| γ | 90° |
| Cell volume | 967.1 ± 0.9 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1377 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| 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. |
4517127.cif |
| 242135 | 2019-11-26 | cif/ Adding structures of 4517127 via cif-deposit CGI script. |
4517127.cif |
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Users of the data should acknowledge the original authors of the
structural data.