Crystallography Open Database

Information card for entry 4515813

Preview

Coordinates	4515813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Cl2 N2 O2 W
Calculated formula	C40 H44 Cl2 N2 O2 W
SMILES	[W]1(Cl)(Cl)([O](C)CC[O]1C)(=Nc1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)=Nc1c(cccc1C(C)C)C(C)C
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	16.2309 ± 0.0009 Å
b	10.3469 ± 0.0007 Å
c	22.3012 ± 0.0013 Å
α	90°
β	103.618 ± 0.011°
γ	90°
Cell volume	3640 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0474
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
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.	4515813.cif