Information card for entry 2203841
| Chemical name |
3,6-Diethyl-N,N'-bis(3-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazine- 1,4-dicarboxyamide |
| Formula |
C22 H26 N6 O2 |
| Calculated formula |
C22 H26 N6 O2 |
| SMILES |
O=C(Nc1cccc(C)c1)N1N=C(N(N=C1CC)C(=O)Nc1cc(ccc1)C)CC |
| Title of publication |
3,6-Diethyl-<i>N,N</i>'-bis(3-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazine-1,4-dicarboxamide |
| Authors of publication |
Shi, Hai-Bo; Hu, Wei-Xiao; Rao, Guo-Wu |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2004 |
| Journal volume |
60 |
| Journal issue |
6 |
| Pages of publication |
o1065 - o1066 |
| a |
8.425 ± 0.004 Å |
| b |
11.357 ± 0.002 Å |
| c |
11.489 ± 0.002 Å |
| α |
104.56 ± 0.02° |
| β |
80.66 ± 0.02° |
| γ |
95.19 ± 0.03° |
| Cell volume |
1048.5 ± 0.6 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.06 |
| Residual factor for significantly intense reflections |
0.035 |
| Weighted residual factors for significantly intense reflections |
0.0962 |
| Weighted residual factors for all reflections included in the refinement |
0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2203841.html
