Information card for entry 2237182
Common name |
4,4'-propane-2,2-diyldiantipyrine antipyrine |
Chemical name |
1,5-Dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one‒ 4,4'-(propane-2,2-diyl)bis[1,5-dimethyl-2-phenyl-1<i>H</i>- pyrazol-3(2<i>H</i>)-one] (1/1) |
Formula |
C36 H40 N6 O3 |
Calculated formula |
C36 H40 N6 O3 |
SMILES |
C1(=O)C=C(C)N(C)N1c1ccccc1.CC(C)(C1C(=O)N(c2ccccc2)N(C=1C)C)C1C(=O)N(c2ccccc2)N(C=1C)C |
Title of publication |
1,5-Dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one‒4,4'-(propane-2,2-diyl)bis[1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one] (1/1) |
Authors of publication |
Lyczko, Krzysztof |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
1 |
Pages of publication |
o127 - o128 |
a |
11.1751 ± 0.0003 Å |
b |
7.4623 ± 0.0002 Å |
c |
37.283 ± 0.0008 Å |
α |
90° |
β |
91.57 ± 0.002° |
γ |
90° |
Cell volume |
3107.93 ± 0.14 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0449 |
Residual factor for significantly intense reflections |
0.0395 |
Weighted residual factors for significantly intense reflections |
0.0946 |
Weighted residual factors for all reflections included in the refinement |
0.0985 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.026 |
Diffraction radiation wavelength |
1.54178 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/2237182.html