Information card for entry 2229952
Chemical name |
3-Methyl-6-trichloromethyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
Formula |
C5 H3 Cl3 N4 S |
Calculated formula |
C5 H3 Cl3 N4 S |
SMILES |
s1c2nnc(n2nc1C(Cl)(Cl)Cl)C |
Title of publication |
3-Methyl-6-trichloromethyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
Authors of publication |
Jia, Wei-min; Wang, Zhi-jian; Jia, Xiao-yu; Zhang, Jing-jing; Wang, Wei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
5 |
Pages of publication |
o1093 |
a |
5.8732 ± 0.0012 Å |
b |
9.4164 ± 0.0019 Å |
c |
16.75 ± 0.003 Å |
α |
90° |
β |
91.82 ± 0.03° |
γ |
90° |
Cell volume |
925.9 ± 0.3 Å3 |
Cell temperature |
153 ± 2 K |
Ambient diffraction temperature |
153 ± 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 |
0.0349 |
Residual factor for significantly intense reflections |
0.0294 |
Weighted residual factors for significantly intense reflections |
0.0827 |
Weighted residual factors for all reflections included in the refinement |
0.1134 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.238 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2229952.html