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Information card for entry 7063682
Preview
| Coordinates | 7063682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-((3,4-dinitro-1H-pyrazol-1-yl)methyl)-2-methyl-2H-tetrazole |
|---|---|
| Formula | C6 H6 N8 O4 |
| Calculated formula | C6 H6 N8 O4 |
| Title of publication | Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: design strategy, syntheses, and properties of a series of new melt-cast explosives |
| Authors of publication | Zhang, Tongwei; Yuan, Xiaofeng; Xu, Ze; Lu, Ming; Xu, Yuangang |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2025 |
| Journal volume | 49 |
| Journal issue | 12 |
| Pages of publication | 5031 - 5040 |
| a | 6.7014 ± 0.0003 Å |
| b | 7.475 ± 0.0004 Å |
| c | 11.2966 ± 0.0005 Å |
| α | 97.876 ± 0.002° |
| β | 104.754 ± 0.002° |
| γ | 107.211 ± 0.002° |
| Cell volume | 508.71 ± 0.04 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299042 (current) | 2025-04-05 | cif/ Updating files of 7063681, 7063682, 7063683 Original log message: Adding full bibliography for 7063681--7063683.cif. |
7063682.cif |
| 297859 | 2025-02-26 | cif/ Adding structures of 7063681, 7063682, 7063683 via cif-deposit CGI script. |
7063682.cif |
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Users of the data should acknowledge the original authors of the
structural data.