Crystallography Open Database

Information card for entry 4507558

Preview

Coordinates	4507558.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-fluorotoluene
Formula	C7 H7 F
Calculated formula	C7 H7 F
SMILES	c1c(cccc1F)C
Title of publication	High-Pressure and Low-Temperature Polymorphism in C‒H···F‒C Hydrogen Bonded Monofluorotoluenes
Authors of publication	Ridout, Joe; Probert, Michael R.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1943
a	7.223 ± 0.009 Å
b	7.623 ± 0.01 Å
c	12.098 ± 0.016 Å
α	90°
β	105.67 ± 0.03°
γ	90°
Cell volume	641.4 ± 1.4 Å³
Cell temperature	179 K
Ambient diffraction temperature	179 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	0.0551
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179611 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507558.cif
85563	2013-05-07	cif/ Adding structures of 4507558 via cif-deposit CGI script.	4507558.cif