Information card for entry 7131087
| Formula |
C20 H20 N4 O2 |
| Calculated formula |
C20 H20 N4 O2 |
| Title of publication |
Ring-fused hexahydro-1,2,4,5-tetrazines: synthesis, structure, and mechanistic studies on isolable rotational isomers. |
| Authors of publication |
Toda, Yasunori; Kooguchi, Airi; Sukegawa, Kimiya; Kikuchi, Ayaka; Suga, Hiroyuki |
| Journal of publication |
Chemical communications (Cambridge, England) |
| Year of publication |
2023 |
| Journal volume |
59 |
| Journal issue |
6 |
| Pages of publication |
700 - 703 |
| a |
21.28 ± 0.02 Å |
| b |
8.194 ± 0.008 Å |
| c |
22.2 ± 0.02 Å |
| α |
90° |
| β |
115.876 ± 0.012° |
| γ |
90° |
| Cell volume |
3483 ± 6 Å3 |
| Cell temperature |
88 ± 2 K |
| Ambient diffraction temperature |
88 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
15 |
| Hermann-Mauguin space group symbol |
C 1 2/c 1 |
| Hall space group symbol |
-C 2yc |
| Residual factor for all reflections |
0.1258 |
| Residual factor for significantly intense reflections |
0.0555 |
| Weighted residual factors for significantly intense reflections |
0.136 |
| Weighted residual factors for all reflections included in the refinement |
0.1687 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.031 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7131087.html
