Crystallography Open Database

Information card for entry 7217177

Preview

Coordinates	7217177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cl Ir N2
Calculated formula	C22 H19.5 Cl Ir N2
SMILES	[Ir]123(Cl)([n]4c5c6c2cccc6ccc5ccc4c2[n]1cccc2)([CH2]=[CH2]3)CC
Title of publication	Iridium(III) Catalyzed Trifluoroacetoxylation of Aromatic Hydrocarbons
Authors of publication	Periana, Roy Anthony; Gunsalus, Niles; Hashiguchi, Brian; Bischof, Steven Michael; Yousufuddin, Muhammed; Lokare, Kapil S.
Journal of publication	RSC Advances
Year of publication	2014
a	8.846 ± 0.002 Å
b	10.265 ± 0.003 Å
c	21.098 ± 0.005 Å
α	85.002 ± 0.003°
β	89.516 ± 0.003°
γ	79.875 ± 0.003°
Cell volume	1878.7 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7217177.cif
180502	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217177.cif
120596	2014-07-19	cif/ Adding structures of 7217177, 7217178, 7217179 via cif-deposit CGI script.	7217177.cif