Crystallography Open Database

Information card for entry 1558844

Preview

Coordinates	1558844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H36 F6 N Ta
Calculated formula	C16 H36 F6 N Ta
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.[F-][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	9.8905 ± 0.0007 Å
b	14.2131 ± 0.0007 Å
c	15.3276 ± 0.0015 Å
α	90°
β	91.104 ± 0.006°
γ	90°
Cell volume	2154.3 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0617
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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.	1558844.cif