Information card for entry 2231728
Chemical name |
3-[2-(2,6-Dichloroanilino)benzyl]-4-[(4-methoxybenzylidene)amino]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Formula |
C23 H19 Cl2 N5 O S |
Calculated formula |
C23 H19 Cl2 N5 O S |
SMILES |
Clc1c(Nc2ccccc2CC2=NNC(=S)N2/N=C/c2ccc(OC)cc2)c(Cl)ccc1 |
Title of publication |
3-[2-(2,6-Dichloroanilino)benzyl]-4-[(4-methoxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication |
Vinduvahini, M.; Roopashree, K. R.; Bhattacharya, Suman; Krishna, K. Mohan; Devaru, Venkatesh B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
9 |
Pages of publication |
o2535 - o2536 |
a |
7.9438 ± 0.0004 Å |
b |
10.9163 ± 0.0007 Å |
c |
14.0384 ± 0.0008 Å |
α |
75.332 ± 0.005° |
β |
75.807 ± 0.005° |
γ |
88.41 ± 0.005° |
Cell volume |
1140.98 ± 0.12 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0876 |
Residual factor for significantly intense reflections |
0.0572 |
Weighted residual factors for significantly intense reflections |
0.144 |
Weighted residual factors for all reflections included in the refinement |
0.1586 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.056 |
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/2231728.html