Information card for entry 2229655
Chemical name |
6-(1-Adamantyl)-3-(2-chlorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4] thiadiazole |
Formula |
C19 H19 Cl N4 S |
Calculated formula |
C19 H19 Cl N4 S |
SMILES |
Clc1ccccc1c1nnc2n1nc(s2)C12CC3CC(C2)CC(C1)C3 |
Title of publication |
6-(1-Adamantyl)-3-(2-chlorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
Authors of publication |
Tahir, M. Nawaz; Khan, Mahmood-ul-Hassan; Hammed, Shahid; Bokhari, Tanveer Hussain; Hina, Saira |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o1022 |
a |
24.521 ± 0.0012 Å |
b |
9.1356 ± 0.0005 Å |
c |
19.1943 ± 0.0016 Å |
α |
90° |
β |
124.282 ± 0.001° |
γ |
90° |
Cell volume |
3552.8 ± 0.4 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
5 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.058 |
Residual factor for significantly intense reflections |
0.0476 |
Weighted residual factors for significantly intense reflections |
0.1137 |
Weighted residual factors for all reflections included in the refinement |
0.1246 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.023 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2229655.html