Crystallography Open Database

Information card for entry 4515783

Preview

Coordinates	4515783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Cl8 D6 N2 W2
Calculated formula	C30 H34 Cl8 D6 N2 W2
SMILES	N(=[W]1([Cl][W](=Nc2c(cccc2C(C)C)C(C)C)([Cl]1)(Cl)(Cl)Cl)(Cl)(Cl)Cl)c1c(cccc1C(C)C)C(C)C.c1(c([2H])c(c(c(c1[2H])[2H])[2H])[2H])[2H]
Title of publication	Exploration of Homogeneous Ethylene Dimerization Mediated by Tungsten Mono(imido) Complexes
Authors of publication	Messinis, Antonis M.; Wright, William R. H.; Batsanov, Andrei S.; 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	11235
a	9.7378 ± 0.0006 Å
b	11.39 ± 0.0007 Å
c	16.7268 ± 0.0009 Å
α	90°
β	93.494 ± 0.01°
γ	90°
Cell volume	1851.78 ± 0.19 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	0.0408
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
225905 (current)	2019-11-10	cif/ Adding structures of 4515780, 4515781, 4515782, 4515783, 4515784, 4515785, 4515786, 4515787, 4515788, 4515789 via cif-deposit CGI script.	4515783.cif