Crystallography Open Database

Information card for entry 4109009

Preview

Coordinates	4109009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H63 Ir O P2
Calculated formula	C50 H63 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#[O])(C(=C\c1ccccc1)\C=C\c1ccccc1)C#Cc1ccccc1C
Title of publication	Dimerization of Alkynes Promoted by a Pincer-Ligated Iridium Complex. C-C Reductive Elimination Inhibited by Steric Crowding
Authors of publication	Rajshekhar Ghosh; Xiawei Zhang; Patrick Achord; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	853 - 866
a	13.7974 ± 0.0006 Å
b	15.2017 ± 0.0007 Å
c	20.0847 ± 0.0009 Å
α	90°
β	95.194 ± 0.001°
γ	90°
Cell volume	4195.3 ± 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	0.0507
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178836 (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 4/10/90.	4109009.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109009.cif
57760	2012-05-21	cif/ Adding structures of 4109009 via cif-deposit CGI script.	4109009.cif