Crystallography Open Database

Information card for entry 7118179

Preview

Coordinates	7118179.cif
Original paper (by DOI)	HTML

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	Pedrick, Elizabeth A.; Hrobárik, Peter; Seaman, Lani A.; Wu, Guang; Hayton, Trevor W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	52
Journal issue	4
Pages of publication	689 - 692
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
171842 (current)	2016-01-01	cif/ Adding structures of 7118178, 7118179 via cif-deposit CGI script.	7118179.cif