Information card for entry 2241310
Chemical name |
1-(2,4-Dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole |
Formula |
C21 H14 N4 O4 |
Calculated formula |
C21 H14 N4 O4 |
SMILES |
O=N(=O)c1c(n2nc(cc2c2ccccc2)c2ccccc2)ccc(N(=O)=O)c1 |
Title of publication |
Crystal structure of 1-(2,4-dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole |
Authors of publication |
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Albayati, Mustafa R.; Mohamed, Alaa F. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
12 |
Pages of publication |
o931 - o932 |
a |
7.217 ± 0.0005 Å |
b |
12.9467 ± 0.001 Å |
c |
19.3006 ± 0.0014 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1803.4 ± 0.2 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0669 |
Residual factor for significantly intense reflections |
0.0421 |
Weighted residual factors for significantly intense reflections |
0.0888 |
Weighted residual factors for all reflections included in the refinement |
0.0964 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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