Crystallography Open Database

Information card for entry 4515803

Preview

Coordinates	4515803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cl2 F6 N2 O2 W
Calculated formula	C16 H14 Cl2 F6 N2 O2 W
SMILES	[W]1(Cl)(Cl)([O](C)CC[O]1C)(=Nc1c(F)cc(F)cc1F)=Nc1c(F)cc(F)cc1F
Title of publication	Bis(Imido) Tungsten Complexes: Efficient Precatalysts for the Homogeneous Dimerization of Ethylene
Authors of publication	Messinis, Antonis M.; Batsanov, Andrei S.; Wright, William R. H.; Howard, Judith A. K.; Hanton, Martin J.; Dyer, Philip W.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11249
a	12.0005 ± 0.0005 Å
b	12.4893 ± 0.0005 Å
c	13.5857 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2036.2 ± 0.15 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
225918 (current)	2019-11-10	cif/ Adding structures of 4515801, 4515802, 4515803, 4515804, 4515805, 4515806, 4515807, 4515808, 4515809, 4515810, 4515811, 4515812, 4515813 via cif-deposit CGI script.	4515803.cif