Information card for entry 2240401
Chemical name |
3-(Adamantan-1-yl)-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Formula |
C18 H20 Cl N3 S |
Calculated formula |
C18 H20 Cl N3 S |
SMILES |
S=C1N(c2ccc(Cl)cc2)C(=NN1)C12CC3CC(CC(C1)C3)C2 |
Title of publication |
Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication |
Al-Wabli, Reem I.; El-Emam, Ali A.; Alroqi, Obaid S.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
2 |
Pages of publication |
o115 - o116 |
a |
23.1302 ± 0.0005 Å |
b |
23.1302 ± 0.0005 Å |
c |
6.41 ± 0.0002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3429.39 ± 0.15 Å3 |
Cell temperature |
150 K |
Ambient diffraction temperature |
150 K |
Number of distinct elements |
5 |
Space group number |
82 |
Hermann-Mauguin space group symbol |
I -4 |
Hall space group symbol |
I -4 |
Residual factor for all reflections |
0.0353 |
Residual factor for significantly intense reflections |
0.0304 |
Weighted residual factors for significantly intense reflections |
0.0792 |
Weighted residual factors for all reflections included in the refinement |
0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.063 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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