Crystallography Open Database

Information card for entry 4510943

Preview

Coordinates	4510943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 F3
Calculated formula	C7 H5 F3
SMILES	FC(F)(c1ccccc1)F
Title of publication	Role of CHF2- and CF3-Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene
Authors of publication	Merz, Klaus; Evers, Mathies V.; Uhl, Felix; Zubatyuk, Roman I.; Shishkin, Oleg V.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	6
Pages of publication	3124
a	5.898 ± 0.004 Å
b	14.913 ± 0.013 Å
c	14.979 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1317.5 ± 1.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2164
Weighted residual factors for all reflections included in the refinement	0.2225
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510943.cif
119072	2014-07-05	cif/ Updating files of 4510943, 4510944 Original log message: Adding full bibliography for 4510943--4510944.cif.	4510943.cif
114372	2014-05-24	cif/ Adding structures of 4510943 via cif-deposit CGI script.	4510943.cif