Crystallography Open Database

Information card for entry 7245318

Preview

Coordinates	7245318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 S6
Calculated formula	C12 H14 S6
SMILES	S1C2=C(SC1=C1SC=CS1)S[C@H]([C@@H](S2)CC)CC.S1C2=C(SC(S2)=C2SC=CS2)S[C@@H]([C@H]1CC)CC
Title of publication	Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural characterization, radical cation salt and charge transfer complexes
Authors of publication	Mroweh, Nabil; Cauchy, Thomas; Vanthuyne, Nicolas; Avarvari, Narcis
Journal of publication	CrystEngComm
Year of publication	2022
a	31.2707 ± 0.0011 Å
b	9.2527 ± 0.0004 Å
c	10.954 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3169.4 ± 0.2 Å³
Cell temperature	297 ± 1 K
Ambient diffraction temperature	297 ± 1 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7245318.cif
277262	2022-08-17	cif/ Adding structures of 7245316, 7245317, 7245318, 7245319, 7245320, 7245321, 7245322, 7245323, 7245324, 7245325 via cif-deposit CGI script.	7245318.cif