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Information card for entry 4518904
Preview
| Coordinates | 4518904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H4 F3 N7 O3 |
|---|---|
| Calculated formula | C5 H4 F3 N7 O3 |
| Title of publication | High Thermal Stability and Insensitive Fused Triazole-Triazine Trifluoromethyl-Containing Explosives (TFX) |
| Authors of publication | Yan, Zhengfeng; Lu, Tingting; Liu, Yajing; Liu, Weixiao; Zhao, Baodong; Wang, Yinglei; Ge, Zhongxue |
| Journal of publication | ACS Omega |
| Year of publication | 2021 |
| a | 5.2854 ± 0.0014 Å |
| b | 12.56 ± 0.003 Å |
| c | 14.308 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 949.8 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267629 (current) | 2021-07-19 | cif/ Adding structures of 4518904 via cif-deposit CGI script. |
4518904.cif |
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Users of the data should acknowledge the original authors of the
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