Crystallography Open Database

Information card for entry 1558847

Preview

Coordinates	1558847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 F10 O S18 Ta2
Calculated formula	C30 H30 F10 O S18 Ta2
Title of publication	Conservation of structural arrangements and 3:1 stoichiometry in a series of crystalline conductors of TMTTF, TMTSF, BEDT-TTF, and chiral DM-EDT-TTF with the oxo-bis[pentafluorotantalate(V)] dianion
Authors of publication	Avarvari, Narcis; Mroweh, Nabil; Mézière, Cécile; Allain, Magali; Auban-Senzier, Pascale; Canadell, Enric
Journal of publication	Chemical Science
Year of publication	2020
a	12.5633 ± 0.0006 Å
b	10.7252 ± 0.0009 Å
c	34.292 ± 0.002 Å
α	90°
β	93.226 ± 0.005°
γ	90°
Cell volume	4613.3 ± 0.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.163
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2456
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255302 (current)	2020-08-14	cif/ Adding structures of 1558843, 1558844, 1558845, 1558846, 1558847, 1558848, 1558849 via cif-deposit CGI script.	1558847.cif