Crystallography Open Database

Information card for entry 7118178

Preview

Coordinates	7118178.cif
Original paper (by DOI)	HTML

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	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	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
171842 (current)	2016-01-01	cif/ Adding structures of 7118178, 7118179 via cif-deposit CGI script.	7118178.cif