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Information card for entry 7064412
Preview
| Coordinates | 7064412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 H4 N10 |
|---|---|
| Calculated formula | C2 H4 N10 |
| Title of publication | Combined Computational and Experimental Study on Designing Balanced Tetrazole-Based Energetic Materials |
| Authors of publication | Li, Hao; Zu, Wen-Zhu; Fan, Xiao-Yu; Zhang, Qian; Huang, Yan |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2026 |
| a | 6.2039 ± 0.0004 Å |
| b | 10.1051 ± 0.0006 Å |
| c | 10.3445 ± 0.0006 Å |
| α | 90° |
| β | 104.096 ± 0.002° |
| γ | 90° |
| Cell volume | 628.98 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.