Crystallography Open Database

Information card for entry 4123664

Preview

Coordinates	4123664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Cl F6 N2 O2 W
Calculated formula	C35 H39 Cl F6 N2 O2 W
SMILES	[W](Cl)(=O)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(OC(C)(C(F)(F)F)C(F)(F)F)=CC(C)(C)c1ccccc1
Title of publication	Cationic tungsten-oxo-alkylidene-N-heterocyclic carbene complexes: highly active olefin metathesis catalysts.
Authors of publication	Schowner, Roman; Frey, Wolfgang; Buchmeiser, Michael R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6188 - 6191
a	18.3311 ± 0.0008 Å
b	15.7359 ± 0.0007 Å
c	23.3815 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6744.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
138246 (current)	2015-06-05	cif/ Updating files of 4123661, 4123662, 4123663, 4123664 Original log message: Adding full bibliography for 4123661--4123664.cif.	4123664.cif
136791	2015-05-18	cif/ Adding structures of 4123664 via cif-deposit CGI script.	4123664.cif