Crystallography Open Database

Information card for entry 2242460

Preview

Structure parameters

Chemical name	2,2,2-Trifluoroacetophenone
Formula	C8 H5 F3 O
Calculated formula	C8 H5 F3 O
SMILES	FC(F)(F)C(=O)c1ccccc1
Title of publication	Crystal packing analysis of <i>in situ</i> cryocrystallized 2,2,2-trifluoroacetophenone
Authors of publication	Dey, Dhananjay; Sirohiwal, Abhishek; Chopra, Deepak
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	5
Pages of publication	607 - 612
a	13.8129 ± 0.0003 Å
b	12.6034 ± 0.0002 Å
c	8.3595 ± 0.0002 Å
α	90°
β	90.396 ± 0.001°
γ	90°
Cell volume	1455.27 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242460.html