Crystallography Open Database

Information card for entry 4075742

Preview

Coordinates	4075742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H57 F6 Ir N O P2 Sb
Calculated formula	C66 H57 F6 Ir N O P2 Sb
SMILES	[Ir]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3c1cccc3)cccc2)C(=Cc1ccccc1)C=Cc1ccccc1.[Sb](F)(F)(F)(F)(F)[F-].O=C(C)C
Title of publication	Electronic and Steric Effects in the Insertion of Alkynes into an Iridium(III) Hydride
Authors of publication	Li, Xingwei; Vogel, Tiffany; Incarvito, Christopher D.; Crabtree, Robert H.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	62
a	11.857 ± 0.002 Å
b	35.049 ± 0.007 Å
c	14.543 ± 0.003 Å
α	90°
β	97.79 ± 0.03°
γ	90°
Cell volume	5988 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.0888
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178646 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/57.	4075742.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075742.cif
50645	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075742, 4075743, 4075744 via cif-deposit CGI script.	4075742.cif