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Information card for entry 7240221
Preview
| Coordinates | 7240221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H11 N9 O4 |
|---|---|
| Calculated formula | C5 H11 N9 O4 |
| SMILES | [O-]n1nnnc1c1n(O)nnn1.O[NH+]=C(C)C.O |
| Title of publication | Crystal structure evolution of an energetic compound dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate induced by solvents |
| Authors of publication | Xu, Xin; Chen, Dong; Li, Hongzhen; Yan, Mi; Xiong, Ying; Zhao, Haixia; Xu, Rong |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 20 |
| Pages of publication | 11939 - 11944 |
| a | 6.811 ± 0.0005 Å |
| b | 7.3961 ± 0.0005 Å |
| c | 11.6431 ± 0.0009 Å |
| α | 73.627 ± 0.002° |
| β | 82.716 ± 0.002° |
| γ | 83.323 ± 0.002° |
| Cell volume | 556.19 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240221.cif |
| 258076 | 2020-10-06 | cif/ Updating files of 7240219, 7240220, 7240221 Original log message: Adding full bibliography for 7240219--7240221.cif. |
7240221.cif |
| 249783 | 2020-03-27 | cif/ Adding structures of 7240219, 7240220, 7240221 via cif-deposit CGI script. |
7240221.cif |
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Users of the data should acknowledge the original authors of the
structural data.