Crystallography Open Database

Information card for entry 7228838

Preview

Coordinates	7228838.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S,S)-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene) bromide
Formula	C14 H18 Br O2 S8
Calculated formula	C14 H18 Br O2 S8
SMILES	[Br-].S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C
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	9.831 ± 0.0002 Å
b	19.9437 ± 0.0004 Å
c	10.6022 ± 0.0002 Å
α	90°
β	97.857 ± 0.002°
γ	90°
Cell volume	2059.22 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7228838.cif
199479	2017-08-03	cif/ Adding structures of 7228833, 7228834, 7228835, 7228836, 7228837, 7228838 via cif-deposit CGI script.	7228838.cif