Crystallography Open Database

Information card for entry 4118762

Preview

Coordinates	4118762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Au N2 O2 S6
Calculated formula	C10 H10 Au N2 O2 S6
SMILES	[Au]12(SC3=C(S1)SC(=O)N3CC)SC1=C(N(C(=O)S1)CC)S2
Title of publication	Anisotropic Chemical Pressure Effects in Single-Component Molecular Metals Based on Radical Dithiolene and Diselenolene Gold Complexes
Authors of publication	Gilles Yzambart; Nathalie Bellec; Ghassan Nasser; Olivier Jeannin; Thierry Roisnel; Marc Fourmigué; Pascale Auban-Senzier; Jorge Íñiguez; Enric Canadell; Dominique Lorcy
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17138 - 17148
a	14.135 ± 0.003 Å
b	4.137 ± 0.0011 Å
c	13.46 ± 0.003 Å
α	90°
β	97.14 ± 0.03°
γ	90°
Cell volume	781 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178958 (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 4/11/87.	4118762.cif
76320	2013-03-17	cif/ Adding structures of 4118762 via cif-deposit CGI script.	4118762.cif