Information card for entry 2227098
Chemical name |
3,5-Bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
Formula |
C21 H16 F2 N2 |
Calculated formula |
C21 H16 F2 N2 |
SMILES |
Fc1ccc(C2N(N=C(c3ccc(F)cc3)C2)c2ccccc2)cc1 |
Title of publication |
3,5-Bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
Authors of publication |
Jasinski, Jerry P.; Guild, Curtis J.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
8 |
Pages of publication |
o1948 - o1949 |
a |
12.288 ± 0.0003 Å |
b |
13.1678 ± 0.0003 Å |
c |
11.3245 ± 0.0003 Å |
α |
90° |
β |
112.661 ± 0.003° |
γ |
90° |
Cell volume |
1690.91 ± 0.08 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
4 |
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 |
0.0511 |
Residual factor for significantly intense reflections |
0.0394 |
Weighted residual factors for significantly intense reflections |
0.1073 |
Weighted residual factors for all reflections included in the refinement |
0.1162 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.049 |
Diffraction radiation wavelength |
1.54184 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/2227098.html