Crystallography Open Database

Information card for entry 4030949

Preview

Coordinates	4030949.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EDT-TTF-CF3, FeCl4
Formula	C9 H5 Cl4 F3 Fe S6
Calculated formula	C9 H5 Cl4 F3 Fe S6
SMILES	[Fe](Cl)(Cl)(Cl)[Cl-].S1C2=C(SCC1)SC(S2)=C1SC=C(S1)C(F)(F)F
Title of publication	Trifluoromethyl-substituted tetrathiafulvalenes.
Authors of publication	Jeannin, Olivier; Barrière, Frédéric; Fourmigué, Marc
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2015
Journal volume	11
Pages of publication	647 - 658
a	5.9348 ± 0.0005 Å
b	14.4165 ± 0.0015 Å
c	21.785 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1863.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0675
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
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.	4030949.cif
140291	2015-07-05	cif/ Updating files of 4030944, 4030945, 4030946, 4030947, 4030948, 4030949 Original log message: Adding full bibliography for 4030944--4030949.cif.	4030949.cif
136132	2015-05-13	cif/ Adding structures of 4030944, 4030945, 4030946, 4030947, 4030948, 4030949 via cif-deposit CGI script.	4030949.cif