Crystallography Open Database

Information card for entry 4030952

Preview

Coordinates	4030952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H12 Au N6 S11
Calculated formula	C23 H12 Au N6 S11
SMILES	[Au]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.S1C(Sc2c1sc(C)c2)=C1SC(=C(S1)SCCC#N)SCCC#N
Title of publication	TTFs nonsymmetrically fused with alkylthiophenic moieties.
Authors of publication	Silva, Rafaela A. L.; Vieira, Bruno J. C.; Andrade, Marta M.; Santos, Isabel C.; Rabaça, Sandra; Belo, Dulce; Almeida, Manuel
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2015
Journal volume	11
Pages of publication	628 - 637
a	7.253 ± 0.0001 Å
b	8.3877 ± 0.0001 Å
c	26.2705 ± 0.0004 Å
α	86.235 ± 0.001°
β	86.176 ± 0.001°
γ	71.72 ± 0.001°
Cell volume	1512.47 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0175
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1.253
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4030952.cif
140293	2015-07-05	cif/ Updating files of 4030950, 4030951, 4030952 Original log message: Adding full bibliography for 4030950--4030952.cif.	4030952.cif
136135	2015-05-13	cif/ Adding structures of 4030952 via cif-deposit CGI script.	4030952.cif