Crystallography Open Database

Information card for entry 4108224

Preview

Coordinates	4108224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H53.666667 Ir O P2
Calculated formula	C29 H53.6667 Ir O P2
Title of publication	Combined Experimental and Computational Studies on Carbon-Carbon Reductive Elimination from Bis(hydrocarbyl) Complexes of (PCP)Ir
Authors of publication	Rajshekhar Ghosh; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11317 - 11327
a	16.2384 ± 0.0004 Å
b	16.2384 ± 0.0004 Å
c	20.068 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	4582.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178828 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/82.	4108224.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108224.cif
56563	2012-05-11	cif/ Adding structures of 4108224 via cif-deposit CGI script.	4108224.cif