Information card for entry 2210986
Common name |
Tetraazaphenalene |
Chemical name |
5,8-Diethyl-6,9-dithioxo-2,3,5,6,8,9-hexahydro-(1H)-3a,5,8,9a- tetraazaphenalene-4,7-dione |
Formula |
C13 H16 N4 O2 S2 |
Calculated formula |
C13 H16 N4 O2 S2 |
SMILES |
S=C1N(C(=O)C2=C3N1CCCN3C(=O)N(CC)C2=S)CC |
Title of publication |
5,8-Diethyl-6,9-dithioxo-2,3,5,6,8,9-hexahydro-1<i>H</i>-3a,5,8,9a-tetraazaphenalene-4,7-dione |
Authors of publication |
Yadava, Umesh; Goel, Atul; Ram, Vishnu Ji; Maulik, Prakas R. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
11 |
Pages of publication |
o4991 - o4993 |
a |
10.155 ± 0.002 Å |
b |
10.261 ± 0.002 Å |
c |
14.382 ± 0.003 Å |
α |
90° |
β |
102.33 ± 0.02° |
γ |
90° |
Cell volume |
1464 ± 0.5 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0879 |
Residual factor for significantly intense reflections |
0.068 |
Weighted residual factors for significantly intense reflections |
0.1936 |
Weighted residual factors for all reflections included in the refinement |
0.2188 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.053 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2210986.html