Crystallography Open Database

Information card for entry 4331228

Preview

Coordinates	4331228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 F6 I N4 O6 S2
Calculated formula	C22 H25 F6 I N4 O6 S2
SMILES	c1(ccccc1)[I]([n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1.FC(S(=O)(=O)[O-])(F)F.FC(F)(S(=O)(=O)[O-])F
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	21.866 ± 0.004 Å
b	9.752 ± 0.002 Å
c	13.102 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2793.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.355
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.	4331228.cif
80692	2013-04-08	cif/ Adding structures of 4331228 via cif-deposit CGI script.	4331228.cif