Crystallography Open Database

Information card for entry 4334885

Preview

Coordinates	4334885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O3 S8
Calculated formula	C20 H18 N2 O3 S8
SMILES	O.S1C(=C(SC1=C1SC(=C(S1)SC)SC)SCc1n(=O)cccc1)SCc1n(=O)cccc1
Title of publication	A Series of Tetrathiafulvalene-Based Lanthanide Complexes Displaying Either Single Molecule Magnet or Luminescence-Direct Magnetic and Photo-Physical Correlations in the Ytterbium Analogue
Authors of publication	Fabrice Pointillart; Boris Le Guennic; Thomas Cauchy; Stéphane Golhen; Olivier Cador; Olivier Maury; Lahcène Ouahab
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5978 - 5990
a	8.3312 ± 0.0003 Å
b	9.1008 ± 0.0002 Å
c	17.5597 ± 0.0007 Å
α	82.012 ± 0.002°
β	80.795 ± 0.002°
γ	77.391 ± 0.002°
Cell volume	1275.04 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1516
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1926
Weighted residual factors for all reflections included in the refinement	0.2535
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179451 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48.	4334885.cif
100769	2014-02-07	cif/ Adding structures of 4334885 via cif-deposit CGI script.	4334885.cif