Crystallography Open Database

Information card for entry 4117658

Preview

Coordinates	4117658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 O4 W
Calculated formula	C39 H52 O4 W
SMILES	[W]12(Oc3c(c4c2c(ccc4)c2c(O1)c(ccc2)C(C)(C)C)cccc3C(C)(C)C)([O]1CCCC1)([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	16.6415 ± 0.0008 Å
b	11.6477 ± 0.0005 Å
c	18.3227 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3551.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	4117658.cif
74779	2013-03-03	cif/ Adding structures of 4117658 via cif-deposit CGI script.	4117658.cif