Crystallography Open Database

Information card for entry 4340713

Preview

Coordinates	4340713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Au N3 O2 S8
Calculated formula	C18 H30 Au N3 O2 S8
SMILES	[Au]12(SC3SC(=S)N(C=3S2)CCO)SC2N(C(=S)SC=2S1)CCO.[N+](CC)(CC)(CC)CC
Title of publication	Hydrogen-bonding interactions in a single-component molecular conductor: a hydroxyethyl-substituted radical gold dithiolene complex.
Authors of publication	Le Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Guizouarn, Thierry; Lorcy, Dominique
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	16
Pages of publication	8755 - 8761
a	37.486 ± 0.012 Å
b	7.659 ± 0.003 Å
c	19.413 ± 0.007 Å
α	90°
β	97.248 ± 0.017°
γ	90°
Cell volume	5529 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1576
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1881
Weighted residual factors for all reflections included in the refinement	0.2345
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4340713.cif
122905	2014-09-06	cif/ Updating files of 4340712, 4340713, 4340714, 4340715 Original log message: Adding full bibliography for 4340712--4340715.cif.	4340713.cif
122016	2014-08-18	cif/ Adding structures of 4340712, 4340713, 4340714, 4340715 via cif-deposit CGI script.	4340713.cif