Crystallography Open Database

Information card for entry 1520067

1520066 << 1520067 >> 1520068

Preview

Coordinates	1520067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 F6 Ir N2 O7
Calculated formula	C22 H25 F6 Ir N2 O7
SMILES	[Ir]12(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)([OH2])[N]3=C(OCC3(C)C)c3c2c(c(C)cc3C)C2OCC([N]1=2)(C)C
Title of publication	Activation and Oxidation of Mesitylene C‒H Bonds by (Phebox)Iridium(III) Complexes
Authors of publication	Zhou, Meng; Johnson, Samantha I.; Gao, Yang; Emge, Thomas J.; Nielsen, Robert J.; Goddard, William A.; Goldman, Alan S.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	2879
a	9.1482 ± 0.0013 Å
b	10.3381 ± 0.0015 Å
c	14.352 ± 0.002 Å
α	97.296 ± 0.003°
β	107.21 ± 0.003°
γ	99.526 ± 0.003°
Cell volume	1256.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0294
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
140194 (current)	2015-07-05	cif/ Updating files of 1520065, 1520066, 1520067 Original log message: Adding full bibliography for 1520065--1520067.cif.	1520067.cif
137513	2015-05-29	cif/ Adding structures of 1520067 via cif-deposit CGI script.	1520067.cif