Information card for entry 7131089
| Formula |
C39 H38 Cl2 N4 O2 |
| Calculated formula |
C39 H38 Cl2 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 |
12.157 ± 0.0017 Å |
| b |
12.4397 ± 0.0018 Å |
| c |
13.855 ± 0.002 Å |
| α |
65.487 ± 0.002° |
| β |
84.06 ± 0.002° |
| γ |
62.571 ± 0.002° |
| Cell volume |
1682.1 ± 0.4 Å3 |
| Cell temperature |
93 ± 2 K |
| Ambient diffraction temperature |
93 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1298 |
| Residual factor for significantly intense reflections |
0.0456 |
| Weighted residual factors for significantly intense reflections |
0.0945 |
| Weighted residual factors for all reflections included in the refinement |
0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.841 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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https://www.crystallography.net/7131089.html
