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Information card for entry 7226795
Preview
| Coordinates | 7226795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H5 N5 O2 |
|---|---|
| Calculated formula | C4 H5 N5 O2 |
| SMILES | n1[nH]nc(C(=O)N)c1C#N.O |
| Title of publication | Nitrogen-rich energetic compounds of 4-carboxamide-5-(1H-tetrazol-5-yl)-1H-1,2,3-triazole and its 1D sodium complex: synthesis and properties |
| Authors of publication | Qin, Jian; Li, Tong; Zhang, Jianguo; Zhang, Zhibin |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 3.6672 ± 0.0003 Å |
| b | 16.3613 ± 0.0014 Å |
| c | 11.3345 ± 0.0008 Å |
| α | 90° |
| β | 97.76 ± 0.001° |
| γ | 90° |
| Cell volume | 673.84 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0894 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187315 (current) | 2016-10-13 | cif/ Adding structures of 7226794, 7226795 via cif-deposit CGI script. |
7226795.cif |
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Users of the data should acknowledge the original authors of the
structural data.