Crystallography Open Database

Information card for entry 7220220

7220219 << 7220220 >> 7220221

Preview

Coordinates	7220220.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(ethylenedithio)(2-hydroxypropylene-1,3-dithio)Tetrathiafulvalene
Formula	C11 H10 O S8
Calculated formula	C10.789 H9.578 O S8
Title of publication	A family of unsymmetrical hydroxyl-substituted BEDT-TTF donors: syntheses, structures and preliminary thin film studies
Authors of publication	Pilkington, Melanie; Wang, Qiang; Zecchini, Matteo; Wallis, John D.; Wu, Yiliang; Rawson, Jeremy Michael
Journal of publication	RSC Adv.
Year of publication	2015
a	6.5765 ± 0.001 Å
b	15.314 ± 0.002 Å
c	16.664 ± 0.002 Å
α	89.607 ± 0.007°
β	89.35 ± 0.008°
γ	88.861 ± 0.007°
Cell volume	1677.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7220220.cif
135768	2015-05-08	cif/ Adding structures of 7220220, 7220221, 7220222, 7220223, 7220224 via cif-deposit CGI script.	7220220.cif