Crystallography Open Database

Information card for entry 4075744

Preview

Coordinates	4075744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 B F4 Ir O3 P2
Calculated formula	C56 H48 B F4 Ir O2 P2
SMILES	[Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C=C1c1ccccc1)C)[O]=C(C)/C2=C/c1ccccc1.[B](F)(F)(F)[F-]
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	11.275 ± 0.002 Å
b	13.219 ± 0.003 Å
c	17.503 ± 0.004 Å
α	76.77 ± 0.03°
β	78.3 ± 0.03°
γ	83.67 ± 0.03°
Cell volume	2481.1 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4075744.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075744.cif
50645	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075742, 4075743, 4075744 via cif-deposit CGI script.	4075744.cif