Crystallography Open Database

Information card for entry 4503238

Preview

Coordinates	4503238.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C6F3I3, PPh4Br
Chemical name	1,3,5-trifluoro-2,4,6-triiodobenzene, tetraphenylphosphonium bromide
Formula	C30 H20 Br F3 I3 P
Calculated formula	C30 H20 Br F3 I3 P
SMILES	c1(c(c(c(c(c1F)I)F)I)F)I.[Br-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	10.3344 ± 0.0012 Å
b	16.9073 ± 0.0019 Å
c	17.618 ± 0.002 Å
α	90°
β	105.194 ± 0.006°
γ	90°
Cell volume	2970.7 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
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.	4503238.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503238.cif
41434	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503238 via cif-deposit CGI script.	4503238.cif