Crystallography Open Database

Information card for entry 1558846

Preview

Coordinates	1558846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 F10 O S12 Ta2
Calculated formula	C30 H36 F10 O S12 Ta2
SMILES	C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C.F[Ta](F)(O[Ta](F)(F)(F)(F)F)(F)(F)F.S1C(SC(=C1C)C)=C1SC(=C(S1)C)C.C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C
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	7.813 ± 0.0001 Å
b	10.96 ± 0.001 Å
c	13.091 ± 0.001 Å
α	86.153 ± 0.007°
β	78.048 ± 0.004°
γ	77.49 ± 0.01°
Cell volume	1070.36 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
255302 (current)	2020-08-14	cif/ Adding structures of 1558843, 1558844, 1558845, 1558846, 1558847, 1558848, 1558849 via cif-deposit CGI script.	1558846.cif