Crystallography Open Database

Information card for entry 4110997

Preview

Coordinates	4110997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H62 La N15 O S7
Calculated formula	C39 H62 La N15 O S7
SMILES	C(=N[La](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)[OH2])=S.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C
Title of publication	Anionic Rare-Earth Thiocyanate Complexes as Building Blocks for Low-Melting Metal-Containing Ionic Liquids
Authors of publication	Peter Nockemann; Ben Thijs; Niels Postelmans; Kristof Van Hecke; Luc Van Meervelt; Koen Binnemans
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13658 - 13659
a	8.862 ± 0.003 Å
b	16.292 ± 0.004 Å
c	20.09 ± 0.006 Å
α	99.987 ± 0.016°
β	97.99 ± 0.02°
γ	99.916 ± 0.019°
Cell volume	2771 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110997.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110997.cif
60520	2012-06-15	cif/ Adding structures of 4110997 via cif-deposit CGI script.	4110997.cif