Crystallography Open Database

Information card for entry 1558849

Preview

Coordinates	1558849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 F10 O S18 Ta2
Calculated formula	C30 H30 F10 O S18 Ta2
SMILES	C1(SC=CS1)=C1SC2=C(S1)S[C@H]([C@H](C)S2)C.C1(SC=CS1)=C1SC2=C(S1)S[C@H]([C@H](C)S2)C.C1(SC=CS1)=C1SC2=C(S1)S[C@H]([C@H](C)S2)C.F[Ta](F)(F)(F)(F)O[Ta](F)(F)(F)(F)F
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	10.8773 ± 0.0002 Å
b	12.6267 ± 0.0002 Å
c	34.4236 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4727.89 ± 0.16 Å³
Cell temperature	295 ± 0.3 K
Ambient diffraction temperature	295 ± 0.3 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1558849.cif