Crystallography Open Database

Information card for entry 4068823

Preview

Coordinates	4068823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H36 O3 W
Calculated formula	C17 H36 O3 W
SMILES	[W](OC(C)(C)C)(OC(C)(C)C)(OC(C)(C)C)#CC(C)(C)C
Title of publication	Experimental and Theoretical Investigations of Catalytic Alkyne Cross-Metathesis with Imidazolin-2-iminato Tungsten Alkylidyne Complexes
Authors of publication	Beer, Stephan; Brandhorst, Kai; Hrib, Cristian G.; Wu, Xian; Haberlag, Birte; Grunenberg, Jörg; Jones, Peter G.; Tamm, Matthias
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	5
Pages of publication	1534
a	9.9821 ± 0.001 Å
b	13.6032 ± 0.0014 Å
c	30.815 ± 0.003 Å
α	90°
β	90.022 ± 0.003°
γ	90°
Cell volume	4184.3 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.047
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178578 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88.	4068823.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068823.cif
39993	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068823 via cif-deposit CGI script.	4068823.cif