Information card for entry 2229600
Chemical name |
5-Methyl-3-(3-methylphenyl)-7-phenyl-1,2,4-triazolo[4,3-<i>c</i>]pyrimidine |
Formula |
C19 H16 N4 |
Calculated formula |
C19 H16 N4 |
SMILES |
c1(n2c(nc(cc2nn1)c1ccccc1)C)c1cc(ccc1)C |
Title of publication |
5-Methyl-3-(3-methylphenyl)-7-phenyl-1,2,4-triazolo[4,3-<i>c</i>]pyrimidine |
Authors of publication |
Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o987 |
a |
6.427 ± 0.0004 Å |
b |
11.1706 ± 0.0006 Å |
c |
11.3672 ± 0.0007 Å |
α |
79.963 ± 0.005° |
β |
74.894 ± 0.005° |
γ |
81.877 ± 0.005° |
Cell volume |
771.88 ± 0.08 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 2 K |
Number of distinct elements |
3 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0479 |
Residual factor for significantly intense reflections |
0.0416 |
Weighted residual factors for significantly intense reflections |
0.1133 |
Weighted residual factors for all reflections included in the refinement |
0.1187 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.03 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2229600.html