Crystallography Open Database

Information card for entry 4108226

Preview

Coordinates	4108226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 I Ir P2
Calculated formula	C32 H48 I Ir P2
SMILES	[Ir]12(I)([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#Cc1ccccc1
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	13.244 ± 0.0006 Å
b	15.2021 ± 0.0007 Å
c	16.7996 ± 0.0008 Å
α	90°
β	110.383 ± 0.001°
γ	90°
Cell volume	3170.6 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.019
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0384
Weighted residual factors for all reflections included in the refinement	0.039
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4108226.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108226.cif
56565	2012-05-11	cif/ Adding structures of 4108226 via cif-deposit CGI script.	4108226.cif