Information card for entry 2230412
Chemical name |
3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde |
Formula |
C16 H12 F2 N2 O |
Calculated formula |
C16 H12 F2 N2 O |
SMILES |
Fc1ccc(cc1)C1=NN(C(C1)c1ccc(F)cc1)C=O |
Title of publication |
3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde |
Authors of publication |
Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
6 |
Pages of publication |
o1292 - o1293 |
a |
6.2141 ± 0.0009 Å |
b |
6.7802 ± 0.0008 Å |
c |
17.9857 ± 0.0009 Å |
α |
96.727 ± 0.004° |
β |
90.254 ± 0.004° |
γ |
116.791 ± 0.005° |
Cell volume |
670.39 ± 0.13 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1578 |
Residual factor for significantly intense reflections |
0.0624 |
Weighted residual factors for significantly intense reflections |
0.1429 |
Weighted residual factors for all reflections included in the refinement |
0.206 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.938 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2230412.html