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Information card for entry 7242399
Preview
| Coordinates | 7242399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H20 N14 O13 |
|---|---|
| Calculated formula | C12 H6 N14 O13 |
| 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 | 3.538 ± 0.002 Å |
| b | 12.804 ± 0.006 Å |
| c | 13.613 ± 0.007 Å |
| α | 64.235 ± 0.012° |
| β | 83.9 ± 0.016° |
| γ | 82.879 ± 0.016° |
| Cell volume | 550.1 ± 0.5 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 | 0.1986 |
| Residual factor for significantly intense reflections | 0.1553 |
| Weighted residual factors for significantly intense reflections | 0.3126 |
| Weighted residual factors for all reflections included in the refinement | 0.3309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7242399.cif |
| 262999 | 2021-03-12 | cif/ Adding structures of 7242396, 7242397, 7242398, 7242399 via cif-deposit CGI script. |
7242399.cif |
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Users of the data should acknowledge the original authors of the
structural data.