Information card for entry 7246615
| Formula |
C3 H5 N7 O2 |
| Calculated formula |
C3 H5 N7 O2 |
| SMILES |
c1(c2n[nH+]c[nH]2)n(nnn1)[O-].O |
| Title of publication |
A π-stacking highly stable insensitive energetic inner salt and its insensitive energetic salts |
| Authors of publication |
Zhang, Jinhao; Jin, Zhiyuan; Xia, Yunlong; Li, Ying; Hao, Wenjia; Guo, Zhicheng; Wang, Ying; Peng, Rufang; Jin, Bo |
| Journal of publication |
CrystEngComm |
| Year of publication |
2023 |
| Journal volume |
25 |
| Journal issue |
21 |
| Pages of publication |
3181 - 3188 |
| a |
8.2815 ± 0.0003 Å |
| b |
16.5697 ± 0.0001 Å |
| c |
4.7742 ± 0.0003 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
655.13 ± 0.05 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
33 |
| Hermann-Mauguin space group symbol |
P n a 21 |
| Hall space group symbol |
P 2c -2n |
| Residual factor for all reflections |
0.1267 |
| Residual factor for significantly intense reflections |
0.0624 |
| Weighted residual factors for significantly intense reflections |
0.1222 |
| Weighted residual factors for all reflections included in the refinement |
0.1519 |
| 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 |
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The link is:
https://www.crystallography.net/7246615.html
