Crystallography Open Database

Information card for entry 7060731

Preview

Coordinates	7060731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O2 S4
Calculated formula	C12 H11 N O2 S4
SMILES	S1C(SC(=C1SC)SC)=Cc1ccc(N(=O)=O)cc1
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	7.3968 ± 0.0003 Å
b	8.334 ± 0.0002 Å
c	11.6041 ± 0.0003 Å
α	82.169 ± 0.002°
β	89.492 ± 0.002°
γ	73.337 ± 0.002°
Cell volume	678.56 ± 0.04 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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.	7060731.cif
266407	2021-06-12	cif/ Adding structures of 7060727, 7060728, 7060729, 7060730, 7060731 via cif-deposit CGI script.	7060731.cif