Crystallography Open Database

Information card for entry 4068824

Preview

Coordinates	4068824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 F18 O5 W
Calculated formula	C21 H28 F18 O5 W
SMILES	[W]1(#CC(C)(C)C)(OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)[O](CC[O]1C)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	22.6142 ± 0.0017 Å
b	10.6634 ± 0.0008 Å
c	12.4347 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2998.6 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0816
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4068824.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068824.cif
39994	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068824 via cif-deposit CGI script.	4068824.cif