Crystallography Open Database

Information card for entry 1520066

1520065 << 1520066 >> 1520067

Preview

Coordinates	1520066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Ir N2 O4
Calculated formula	C29 H37 Ir N2 O4
SMILES	[Ir]123([N]4=C(OCC4(C)C)c4c3c(c(cc4C)C)C3=[N]1C(CO3)(C)C)([O]=C(O2)C)Cc1cc(cc(c1)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	20.532 ± 0.003 Å
b	11.9277 ± 0.0018 Å
c	22.489 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5507.5 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
140194 (current)	2015-07-05	cif/ Updating files of 1520065, 1520066, 1520067 Original log message: Adding full bibliography for 1520065--1520067.cif.	1520066.cif
137512	2015-05-29	cif/ Adding structures of 1520066 via cif-deposit CGI script.	1520066.cif