Crystallography Open Database

Information card for entry 7060727

Preview

Coordinates	7060727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O S4
Calculated formula	C13 H14 O S4
SMILES	S1C(=C(SC1=Cc1ccc(OC)cc1)SC)SC
Title of publication	Donor/acceptor substituted dithiafulvenes and tetrathiafulvalene vinylogues: electronic absorption, crystallographic, and computational analyses
Authors of publication	Afzali, Azadeh; Abdollahi, Maryam F.; Zhang, Baiyu; Zhao, Yuming
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	27
Pages of publication	11918 - 11926
a	20.4907 ± 0.0002 Å
b	5.32821 ± 0.00005 Å
c	13.26611 ± 0.00011 Å
α	90°
β	100.586 ± 0.0009°
γ	90°
Cell volume	1423.73 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0368
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
268850 (current)	2021-09-06	cif/ Updating files of 7060727, 7060728, 7060729, 7060730, 7060731 Original log message: Adding full bibliography for 7060727--7060731.cif.	7060727.cif
266407	2021-06-12	cif/ Adding structures of 7060727, 7060728, 7060729, 7060730, 7060731 via cif-deposit CGI script.	7060727.cif