Information card for entry 2205728
Chemical name |
6-Cyano-3,3-dimethyl-5-methylsulfanyl-1,3-dihydro-2-oxo-1-thia- 3b,4,8-triazaindacene 1,1-dioxide |
Formula |
C11 H10 N4 O3 S2 |
Calculated formula |
C11 H10 N4 O3 S2 |
SMILES |
S1(=O)(=O)OC(C)(C)c2nc3n(nc(SC)c3C#N)cc12 |
Title of publication |
6-Cyano-3,3-dimethyl-5-methylsulfanyl-1,3-dihydro-2-oxo-1-thia-3b,4,8-triazaindacene 1,1-dioxide |
Authors of publication |
Tian, Li; Wang, Da-Xiang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
5 |
Pages of publication |
o1286 - o1287 |
a |
7.15 ± 0.002 Å |
b |
8.573 ± 0.003 Å |
c |
11.171 ± 0.003 Å |
α |
98.316 ± 0.004° |
β |
98.953 ± 0.004° |
γ |
98.42 ± 0.004° |
Cell volume |
659.2 ± 0.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0447 |
Residual factor for significantly intense reflections |
0.0393 |
Weighted residual factors for significantly intense reflections |
0.1184 |
Weighted residual factors for all reflections included in the refinement |
0.1208 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.077 |
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/2205728.html