Crystallography Open Database

Information card for entry 7118479

Preview

Coordinates	7118479.cif

Structure parameters

Chemical name	[Li(12-crown-4)(THF)]2[Th(C6H5)6]
Formula	C60 H78 Li2 O10 Th
Calculated formula	C60 H78 Li2 O10 Th
SMILES	[Th](c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[O]1(CCCC1)[Li]123[O]4CC[O]1CC[O]3CC[O]2CC4.[O]12CC[O]3[Li]42([O](CC3)CC[O]4CC1)[O]1CCCC1
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	16.5641 ± 0.001 Å
b	16.7043 ± 0.001 Å
c	21.3854 ± 0.0012 Å
α	90°
β	108.682 ± 0.001°
γ	90°
Cell volume	5605.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0427
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7118479.cif
174540	2016-01-18	cif/ Adding structures of 7118478, 7118479 via cif-deposit CGI script.	7118479.cif