Crystallography Open Database

Information card for entry 7228833

Preview

Coordinates	7228833.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S,S)-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene) chloride.H20
Formula	C14 H20 Cl O3 S8
Calculated formula	C14 H20 Cl O3 S8
SMILES	[Cl-].S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C.O
Title of publication	New semiconducting radical-cation salts of chiral bis(2-hydroxylpropylthio)ethylenedithio TTF
Authors of publication	Lopez, Jordan R.; Martin, Lee; Wallis, John D.; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Wilson, Claire; Christensen, Jeppe; Coles, Simon J.
Journal of publication	CrystEngComm
Year of publication	2017
a	7.4332 ± 0.0012 Å
b	12.5638 ± 0.0019 Å
c	12.657 ± 0.002 Å
α	67.799 ± 0.01°
β	78.034 ± 0.013°
γ	78.704 ± 0.013°
Cell volume	1061.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199479 (current)	2017-08-03	cif/ Adding structures of 7228833, 7228834, 7228835, 7228836, 7228837, 7228838 via cif-deposit CGI script.	7228833.cif