Crystallography Open Database

Information card for entry 4515812

Preview

Coordinates	4515812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H32 Cl4 N4 O6 W
Calculated formula	C23 H32 Cl4 N4 O6 W
SMILES	[W]1(Cl)(Cl)([O](C)CC[O]1C)(=Nc1c(N(=O)=O)cccc1N(=O)=O)=Nc1c(cccc1C(C)C)C(C)C.ClCCl
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	16.4344 ± 0.0006 Å
b	10.2454 ± 0.0003 Å
c	17.7291 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2985.17 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4515812.cif