Information card for entry 2228483
Chemical name |
(2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one |
Formula |
C22 H20 F2 O3 |
Calculated formula |
C22 H20 F2 O3 |
SMILES |
COc1ccc(c(c1)/C=C1\CCC/C(=C\c2cc(OC)ccc2F)C1=O)F |
Title of publication |
(2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one |
Authors of publication |
Chen, Linfeng; Zhang, Li; Wang, Zhe; Wu, Yunjie; Liang, Guang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
12 |
Pages of publication |
o3309 |
a |
9.2334 ± 0.001 Å |
b |
9.7601 ± 0.0011 Å |
c |
21.433 ± 0.002 Å |
α |
90.195 ± 0.002° |
β |
100.568 ± 0.002° |
γ |
92.934 ± 0.002° |
Cell volume |
1896.1 ± 0.3 Å3 |
Cell temperature |
273 ± 2 K |
Ambient diffraction temperature |
273 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0905 |
Residual factor for significantly intense reflections |
0.0567 |
Weighted residual factors for significantly intense reflections |
0.1308 |
Weighted residual factors for all reflections included in the refinement |
0.147 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.001 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2228483.html