Information card for entry 2230366
Chemical name |
2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone |
Formula |
C14 H6 F6 O2 |
Calculated formula |
C14 H6 F6 O2 |
SMILES |
O=C(C(F)(F)F)c1cc(c2c1ccccc2)C(=O)C(F)(F)F |
Title of publication |
2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone |
Authors of publication |
Förster, Sebastian; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
6 |
Pages of publication |
o1419 |
a |
7.1634 ± 0.0002 Å |
b |
10.8681 ± 0.0004 Å |
c |
16.3286 ± 0.0005 Å |
α |
81.544 ± 0.002° |
β |
83.31 ± 0.002° |
γ |
80.009 ± 0.002° |
Cell volume |
1232.92 ± 0.07 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.0687 |
Residual factor for significantly intense reflections |
0.0375 |
Weighted residual factors for significantly intense reflections |
0.0878 |
Weighted residual factors for all reflections included in the refinement |
0.1057 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.022 |
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/2230366.html