Information card for entry 2220733
Chemical name |
2,2'-(1-Phenyl-1<i>H</i>-pyrazole-3,5-diyl)diphenol |
Formula |
C21 H16 N2 O2 |
Calculated formula |
C21 H16 N2 O2 |
SMILES |
n1(nc(cc1c1c(O)cccc1)c1c(O)cccc1)c1ccccc1 |
Title of publication |
2,2'-(1-Phenyl-1<i>H</i>-pyrazole-3,5-diyl)diphenol |
Authors of publication |
Ikram, Sumeera; Zia ul Haq, Muhammad; Badshah, Amir; Hasan, Aurangzeb; Bolte, Michael |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
2 |
Pages of publication |
o364 |
a |
9.7034 ± 0.0008 Å |
b |
11.7407 ± 0.0009 Å |
c |
14.9486 ± 0.0014 Å |
α |
90° |
β |
104.294 ± 0.007° |
γ |
90° |
Cell volume |
1650.3 ± 0.2 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 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 |
0.0476 |
Residual factor for significantly intense reflections |
0.0386 |
Weighted residual factors for significantly intense reflections |
0.0969 |
Weighted residual factors for all reflections included in the refinement |
0.1014 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.025 |
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/2220733.html