Crystallography Open Database

Information card for entry 4109004

Preview

Coordinates	4109004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H57 Ir P2
Calculated formula	C41 H57 Ir 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#Cc1ccccc1)/C(=C/c1ccccc1)C
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	9.0296 ± 0.0011 Å
b	10.7199 ± 0.0013 Å
c	20.151 ± 0.002 Å
α	103.081 ± 0.002°
β	99.055 ± 0.002°
γ	100.91 ± 0.002°
Cell volume	1824.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4109004.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109004.cif
57755	2012-05-21	cif/ Adding structures of 4109004 via cif-deposit CGI script.	4109004.cif