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Information card for entry 7058167
Preview
| Coordinates | 7058167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | DDT-Na |
|---|---|
| Chemical name | Sodium 2,5-ditetrazolyl-1,3,4-triazolate hydrate |
| Formula | C4 H6 N11 Na O2 |
| Calculated formula | C4 H6 N11 Na O2 |
| SMILES | c1nnnn1c1[n-]c(nn1)n1cnnn1.O.O.[Na+] |
| Title of publication | Synthesis of 3,5-ditetrazolyl-1,2,4-triazole-based complexes: a strategy for developing C‒N-linked triheterocyclic energetic compounds |
| Authors of publication | Wu, Le; He, Piao; Li, Zhimin; Wang, Qianyou; Yang, Junqing; Sinditskii, Valery P.; Zhang, Jian-Guo |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 12 |
| Pages of publication | 4975 |
| a | 16.945 ± 0.0018 Å |
| b | 9.0878 ± 0.0009 Å |
| c | 7.0912 ± 0.0007 Å |
| α | 90° |
| β | 109.43 ± 0.003° |
| γ | 90° |
| Cell volume | 1029.8 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 224998 (current) | 2019-11-08 | cif/ Updating files of 7058167, 7058168 Original log message: Adding full bibliography for 7058167--7058168.cif. |
7058167.cif |
| 213657 | 2019-02-15 | cif/ Adding structures of 7058167, 7058168 via cif-deposit CGI script. |
7058167.cif |
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Users of the data should acknowledge the original authors of the
structural data.