Crystallography Open Database

Information card for entry 7217178

Preview

Coordinates	7217178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 F3 Ir N2 O2
Calculated formula	C24 H20 F3 Ir N2 O2
SMILES	[Ir]123(OC(=O)C(F)(F)F)([n]4ccccc4c4[n]1c1c(cc4)ccc4c1c2ccc4)(CC)[CH2]=[CH2]3
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	9.394 ± 0.003 Å
b	10.594 ± 0.003 Å
c	11.122 ± 0.003 Å
α	85.562 ± 0.003°
β	82.141 ± 0.003°
γ	77.186 ± 0.003°
Cell volume	1067.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180502 (current)	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.	7217178.cif
120596	2014-07-19	cif/ Adding structures of 7217177, 7217178, 7217179 via cif-deposit CGI script.	7217178.cif