Information card for entry 2022130
| Common name |
3,5,7-Trinitro-1-azaadamantane |
| Chemical name |
2,5,7-Trinitro-1-azatricyclo[3.3.1.13.7]decane |
| Formula |
C9 H12 N4 O6 |
| Calculated formula |
C9 H12 N4 O6 |
| Title of publication |
Bulk polarity of 3,5,7-trinitro-1-azaadamantane mediated by asymmetric NO~2~(lone pair)···NO~2~(π-hole) supramolecular bonding |
| Authors of publication |
Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Krautscheid, Harald |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
2020 |
| Journal volume |
76 |
| Journal issue |
6 |
| a |
12.7917 ± 0.0014 Å |
| b |
12.7917 ± 0.0014 Å |
| c |
5.8996 ± 0.0006 Å |
| α |
90° |
| β |
90° |
| γ |
120° |
| Cell volume |
836.01 ± 0.15 Å3 |
| Cell temperature |
200 ± 2 K |
| Ambient diffraction temperature |
200 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
143 |
| Hermann-Mauguin space group symbol |
P 3 |
| Hall space group symbol |
P 3 |
| Residual factor for all reflections |
0.0426 |
| Residual factor for significantly intense reflections |
0.0321 |
| Weighted residual factors for significantly intense reflections |
0.0602 |
| Weighted residual factors for all reflections included in the refinement |
0.0632 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.92 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2022130.html
