Crystallography Open Database

Information card for entry 4108222

Preview

Coordinates	4108222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H53 Ir O P2
Calculated formula	C34 H53 Ir O P2
SMILES	[Ir]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)(/C=C/c1ccccc1)C#[O]
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	11.3065 ± 0.0006 Å
b	16.6734 ± 0.0009 Å
c	17.1406 ± 0.0009 Å
α	90°
β	93.327 ± 0.001°
γ	90°
Cell volume	3225.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	4108222.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108222.cif
56561	2012-05-11	cif/ Adding structures of 4108222 via cif-deposit CGI script.	4108222.cif