Information card for entry 2204702
Common name |
4-(4-methylphenyl)-3-(4-pyridyl)-4H-1,2,4-triazole |
Chemical name |
4-(4-methylphenyl)-3-(4-pyridyl)-4H-1,2,4-triazole |
Formula |
C14 H12 N4 |
Calculated formula |
C14 H12 N4 |
SMILES |
n1nc(n(c1)c1ccc(cc1)C)c1ccncc1 |
Title of publication |
4-(4-Methylphenyl)-3-(4-pyridyl)-4<i>H</i>-1,2,4-triazole |
Authors of publication |
Mazur, Liliana; Koziol, Anna E.; Modzelewska-Banachiewicz, Bozena |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
12 |
Pages of publication |
o2244 - o2246 |
a |
7.741 ± 0.002 Å |
b |
7.053 ± 0.001 Å |
c |
21.945 ± 0.004 Å |
α |
90° |
β |
96.99 ± 0.03° |
γ |
90° |
Cell volume |
1189.2 ± 0.4 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1617 |
Residual factor for significantly intense reflections |
0.0561 |
Weighted residual factors for significantly intense reflections |
0.1274 |
Weighted residual factors for all reflections included in the refinement |
0.1698 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.991 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2204702.html