Crystallography Open Database

Information card for entry 4118763

Preview

Coordinates	4118763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Au N2 O2 S2 Se4
Calculated formula	C10 H10 Au N2 O2 S2 Se4
SMILES	C12N(C(=O)SC=2[Se][Au]2([Se]1)[Se]C1=C(N(C(=O)S1)CC)[Se]2)CC
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	14.7952 ± 0.0003 Å
b	4.1628 ± 0.0001 Å
c	13.4493 ± 0.0003 Å
α	90°
β	95.717 ± 0.008°
γ	90°
Cell volume	824.22 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0929
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4118763.cif
76321	2013-03-17	cif/ Adding structures of 4118763 via cif-deposit CGI script.	4118763.cif