Crystallography Open Database

Information card for entry 4331227

Preview

Coordinates	4331227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F6 I N2 O6 S2
Calculated formula	C18 H15 F6 I N2 O6 S2
SMILES	c1([I]([n]2ccccc2)[n]2ccccc2)ccccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Diverse Reactions of PhI(OTf)2 with Common 2-Electron Ligands: Complex Formation, Oxidation, and Oxidative Coupling
Authors of publication	Thomas P. Pell; Shannon A. Couchman; Sara Ibrahim; David J. D. Wilson; Brian J. Smith; Peter J. Barnard; Jason L. Dutton
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	13034 - 13040
a	10.879 ± 0.002 Å
b	20.3 ± 0.004 Å
c	10.876 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2401.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
179415 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/12.	4331227.cif
80691	2013-04-08	cif/ Adding structures of 4331227 via cif-deposit CGI script.	4331227.cif