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Information card for entry 7242142
Preview
| Coordinates | 7242142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4,6-triamino-1,3-dihydroxy-1,3,5-triazine-1,3-diium dinitrate monohydrate |
|---|---|
| Formula | C3 H10 N8 O9 |
| Calculated formula | C3 H10 N8 O9 |
| SMILES | ON1C(=[NH2+])N(O)C(N)=NC1=[NH2+].O=N(=O)[O-].O=N(=O)[O-].O |
| Title of publication | Adjacent N→O and C‒NH2 groups — a highly efficient amphoteric structure for energetic materials resulting from tautomerization proved by crystal engineering |
| Authors of publication | Feng, Zhicun; Zhang, Yu; Li, Yanan; Xu, Kangzhen |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 7 |
| Pages of publication | 1544 - 1549 |
| a | 7.448 ± 0.003 Å |
| b | 8.709 ± 0.004 Å |
| c | 10.072 ± 0.004 Å |
| α | 114.164 ± 0.006° |
| β | 94.456 ± 0.006° |
| γ | 107.497 ± 0.007° |
| Cell volume | 553.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1059 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262590 (current) | 2021-03-05 | cif/ Updating files of 7242134, 7242135, 7242136, 7242137, 7242138, 7242139, 7242140, 7242141, 7242142, 7242143 Original log message: Adding full bibliography for 7242134--7242143.cif. |
7242142.cif |
| 261067 | 2021-01-20 | cif/ Adding structures of 7242134, 7242135, 7242136, 7242137, 7242138, 7242139, 7242140, 7242141, 7242142, 7242143 via cif-deposit CGI script. |
7242142.cif |
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Users of the data should acknowledge the original authors of the
structural data.