Crystallography Open Database

Information card for entry 1571957

1571956 << 1571957 >> 1571958

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Coordinates	1571957.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Bu4N)[Au(bdt)(Et-thiazdt)]
Chemical name	Tetrabutylammonium,(benzene-1,2-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate
Formula	C27 H45 Au N2 S6
Calculated formula	C27 H45 Au N2 S6
Title of publication	Mixed-ligand, radical, gold bis(dithiolene) complexes: from single-component conductors to controllable NIR-II absorbers.
Authors of publication	Kharraz, Haia; Alemany, Pere; Canadell, Enric; Le Gal, Yann; Roisnel, Thierry; Cui, Hengbo; Kim, Kee Hoon; Fourmigué, Marc; Lorcy, Dominique
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	29
Pages of publication	11604 - 11616
a	9.5242 ± 0.0011 Å
b	22.193 ± 0.003 Å
c	16.2006 ± 0.0017 Å
α	90°
β	105.821 ± 0.004°
γ	90°
Cell volume	3294.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
293731 (current)	2024-08-05	cif/ Updating files of 1571955, 1571956, 1571957, 1571958, 1571959 Original log message: Adding full bibliography for 1571955--1571959.cif.	1571957.cif
292518	2024-06-22	cif/ Adding structures of 1571955, 1571956, 1571957, 1571958, 1571959 via cif-deposit CGI script.	1571957.cif