Information card for entry 2008321
| Chemical name |
4-Phenyl 5-(2-chlorophenyl) 1,2,4-triazole-3-thione |
| Formula |
C14 H10 Cl N3 S |
| Calculated formula |
C14 H10 Cl N3 S |
| SMILES |
Clc1c(C2=NNC(=S)N2c2ccccc2)cccc1 |
| Title of publication |
3-(2-Chlorophenyl)-4-phenyl-1,2,4-triazole-5-thione |
| Authors of publication |
Kumaran,D.; Ponnuswamy,M.N.; Jayanthi,G.; Ramakrishnan, V.T.; Chinnakali, K.; Fun, H.-K. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1999 |
| Journal volume |
55 |
| Journal issue |
4 |
| Pages of publication |
581 - 582 |
| a |
6.9693 ± 0.0002 Å |
| b |
9.5268 ± 0.0003 Å |
| c |
11.1032 ± 0.0004 Å |
| α |
97.595 ± 0.001° |
| β |
104.295 ± 0.0005° |
| γ |
95.327 ± 0.002° |
| Cell volume |
702.04 ± 0.04 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 |
0.0691 |
| Residual factor for significantly intense reflections |
0.0478 |
| Weighted residual factors for all reflections |
0.1288 |
| Weighted residual factors for significantly intense reflections |
0.1126 |
| Goodness-of-fit parameter for all reflections |
1.043 |
| Goodness-of-fit parameter for significantly intense reflections |
1.054 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2008321.html
