Information card for entry 2239710
Chemical name |
3-(Adamantan-1-yl)-4-benzyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Formula |
C19 H23 N3 S |
Calculated formula |
C19 H23 N3 S |
SMILES |
S=C1N(Cc2ccccc2)C(=NN1)C12CC3CC(CC(C1)C3)C2 |
Title of publication |
3-(Adamantan-1-yl)-4-benzyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication |
Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
7 |
Pages of publication |
o766 - o767 |
a |
7.6407 ± 0.0004 Å |
b |
10.515 ± 0.0005 Å |
c |
12.3434 ± 0.0005 Å |
α |
67.1806 ± 0.0013° |
β |
72.9688 ± 0.0013° |
γ |
70.0695 ± 0.0014° |
Cell volume |
844.42 ± 0.07 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.05 |
Residual factor for significantly intense reflections |
0.0461 |
Weighted residual factors for significantly intense reflections |
0.1231 |
Weighted residual factors for all reflections included in the refinement |
0.1266 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.081 |
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/2239710.html