Crystallography Open Database

Information card for entry 4117656

Preview

Coordinates	4117656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H54 O4 W
Calculated formula	C39 H54 O4 W
SMILES	[W]1(Oc2c(cccc2c2cccc(c2)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)([O]1CCCC1)#CC(C)(C)C
Title of publication	An OCO3-Trianionic Pincer Tungsten(VI) Alkylidyne: Rational Design of a Highly Active Alkyne Polymerization Catalyst
Authors of publication	Soumya Sarkar; Kevin P. McGowan; Subramaniam Kuppuswamy; Ion Ghiviriga; Khalil A. Abboud; Adam S. Veige
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4509 - 4512
a	10.2871 ± 0.0002 Å
b	11.244 ± 0.0002 Å
c	17.2488 ± 0.0003 Å
α	79.01 ± 0.001°
β	84.608 ± 0.001°
γ	63.709 ± 0.001°
Cell volume	1755.84 ± 0.06 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	0.03
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178947 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117656.cif
74777	2013-03-03	cif/ Adding structures of 4117656 via cif-deposit CGI script.	4117656.cif