Crystallography Open Database

Information card for entry 4118759

Preview

Coordinates	4118759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Au N2 O2 P S6
Calculated formula	C34 H30 Au N2 O2 P S6
SMILES	C12=C(N(C(=O)S2)CC)S[Au]2(S1)SC1=C(N(C(=O)S1)CC)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
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	18.311 ± 0.0006 Å
b	8.0874 ± 0.0003 Å
c	25.3857 ± 0.0008 Å
α	90°
β	104.61 ± 0.001°
γ	90°
Cell volume	3637.8 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0219
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.418
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.	4118759.cif
76317	2013-03-17	cif/ Adding structures of 4118759 via cif-deposit CGI script.	4118759.cif