Information card for entry 2204920
Common name |
perfluoro 6-isopropyl-2,4,5-trimethyl-benzenecarbonitrile |
Chemical name |
3-fluoro-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2,4,5- tris(trifluoromethyl)benzonitrile |
Formula |
C13 F17 N |
Calculated formula |
C13 F17 N |
SMILES |
N#Cc1c(c(F)c(c(c1C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F |
Title of publication |
Perfluorinated 6-isopropyl-2,4,5-trimethylbenzonitrile |
Authors of publication |
Batsanov, Andrei S.; Richmond, Paul; Sandford, Graham; Chambers, Richard D. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
o45 - o46 |
a |
9.521 ± 0.001 Å |
b |
9.41 ± 0.001 Å |
c |
17.426 ± 0.002 Å |
α |
90° |
β |
103.44 ± 0.01° |
γ |
90° |
Cell volume |
1518.5 ± 0.3 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
3 |
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 |
0.1277 |
Residual factor for significantly intense reflections |
0.0574 |
Weighted residual factors for significantly intense reflections |
0.1078 |
Weighted residual factors for all reflections included in the refinement |
0.134 |
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/2204920.html