Information card for entry 2212859
Chemical name |
6-(2,4-Dichlorophenyl)-3-[(1H-1,2,4-triazol-1-yl)methyl]-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine |
Formula |
C13 H9 Cl2 N7 S |
Calculated formula |
C13 H9 Cl2 N7 S |
SMILES |
Clc1ccc(c(c1)Cl)C1=Nn2c(SC1)nnc2Cn1ncnc1 |
Title of publication |
6-(2,4-Dichlorophenyl)-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
Authors of publication |
Zhi-Qiang Hu; Ya-Xun Yang; Yu-Qing Shang; Liang-Zhong Xu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
4 |
Pages of publication |
o2012 - o2013 |
a |
15.283 ± 0.002 Å |
b |
5.2277 ± 0.0007 Å |
c |
20.398 ± 0.003 Å |
α |
90° |
β |
107.811 ± 0.002° |
γ |
90° |
Cell volume |
1551.6 ± 0.4 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 |
0.056 |
Residual factor for significantly intense reflections |
0.041 |
Weighted residual factors for significantly intense reflections |
0.105 |
Weighted residual factors for all reflections included in the refinement |
0.116 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.03 |
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/2212859.html