Crystallography Open Database

Information card for entry 7118478

Preview

Coordinates	7118478.cif

Structure parameters

Chemical name	[Li(DME)3]2[Th(C6H5)6]
Formula	C60 H90 Li2 O12 Th
Calculated formula	C60 H90 Li2 O12 Th
SMILES	c1(ccccc1)[Th](c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
Title of publication	Synthesis, structure and bonding of hexaphenyl thorium(IV): observation of a non-octahedral structure
Authors of publication	Elizabeth A. Pedrick; Peter Hrobarik; Lani A. Seaman; Guang Wu; Trevor W. Hayton
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	689
a	14.8737 ± 0.0004 Å
b	14.8737 ± 0.0004 Å
c	24.3175 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	4658.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118478.cif
174540	2016-01-18	cif/ Adding structures of 7118478, 7118479 via cif-deposit CGI script.	7118478.cif