Crystallography Open Database

Information card for entry 4117657

Preview

Coordinates	4117657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 O3 W
Calculated formula	C35 H46 O3 W
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	11.2257 ± 0.0012 Å
b	18.63 ± 0.002 Å
c	14.8896 ± 0.0016 Å
α	90°
β	98.466 ± 0.002°
γ	90°
Cell volume	3080 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0491
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
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.	4117657.cif
74778	2013-03-03	cif/ Adding structures of 4117657 via cif-deposit CGI script.	4117657.cif