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Information card for entry 7242396
Preview
| Coordinates | 7242396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H5 Cl N4 |
|---|---|
| Calculated formula | C6 H5 Cl N4 |
| SMILES | c1(cc(n2c(ccn2)n1)N)Cl |
| Title of publication | Pyrazolo[1,5-a]pyrimidine with similar “amino‒nitro‒amino” arrangement characteristics to TATB: a novel heat-resistant explosive with fused structure |
| Authors of publication | Yang, Feng; Xu, Yuangang; Wang, Pengcheng; Lin, Qiuhan; Bi, Fuqiang; Liu, Ning; Lu, Ming |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 15 |
| Pages of publication | 2801 - 2808 |
| a | 3.9124 ± 0.0003 Å |
| b | 15.4255 ± 0.0012 Å |
| c | 11.8549 ± 0.0009 Å |
| α | 90° |
| β | 93.293 ± 0.003° |
| γ | 90° |
| Cell volume | 714.27 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0714 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265979 (current) | 2021-06-05 | cif/ Updating files of 7242396, 7242397, 7242398, 7242399 Original log message: Adding full bibliography for 7242396--7242399.cif. |
7242396.cif |
| 262999 | 2021-03-12 | cif/ Adding structures of 7242396, 7242397, 7242398, 7242399 via cif-deposit CGI script. |
7242396.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.