Crystallography Open Database

Information card for entry 4503241

Preview

Coordinates	4503241.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,5-trifluoro-2,4,6-triiodobenzene, tetrabutylammonium chloride'
Formula	C22 H36 Cl F3 I3 N
Calculated formula	C22 H36 Cl F3 I3 N
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Halogen Bonding Interactions ofsym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study
Authors of publication	Triguero, Sonia; Llusar, Rosa; Polo, Victor; Fourmigué, Marc
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2241
a	11.6713 ± 0.0005 Å
b	12.0414 ± 0.0006 Å
c	20.2722 ± 0.0009 Å
α	90°
β	93.8338 ± 0.001°
γ	90°
Cell volume	2842.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0444
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179563 (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 4/50/32.	4503241.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503241.cif
41437	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503241 via cif-deposit CGI script.	4503241.cif