Information card for entry 1506823
Common name |
tetrafluorophthalonitrile |
Chemical name |
3,4,5,6-tetrafluoro-1,2-benzenedicarbonitrile |
Formula |
C8 F4 N2 |
Calculated formula |
C8 F4 N2 |
Title of publication |
Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile |
Authors of publication |
Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B. |
Journal of publication |
The Journal of Physical Chemistry B |
Year of publication |
2004 |
Journal volume |
108 |
Journal issue |
11 |
Pages of publication |
3663 |
a |
5.655 ± 0.001 Å |
b |
10.644 ± 0.001 Å |
c |
12.35 ± 0.001 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
743.37 ± 0.16 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
3 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.031 |
Residual factor for significantly intense reflections |
0.031 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.93 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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