Crystallography Open Database

Information card for entry 7060607

Preview

Coordinates	7060607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 O S2
Calculated formula	C24 H22 O S2
SMILES	C(=O)(CCCCC)c1ccc(c2ccc(c3cc4ccccc4cc3)s2)s1
Title of publication	Effect of electron-withdrawing groups on molecular properties of naphthyl and anthryl bithiophenes as potential n-type semiconductors
Authors of publication	Feriancová, Lucia; Cigáň, Marek; Gmucová, Katarína; Kožíšek, Jozef; Nádaždy, Vojtech; Putala, Martin
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	22
Pages of publication	9794 - 9804
a	41.2198 ± 0.0006 Å
b	5.8202 ± 0.0001 Å
c	8.0162 ± 0.0002 Å
α	90°
β	90.988 ± 0.001°
γ	90°
Cell volume	1922.86 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0307
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267215 (current)	2021-07-05	cif/ Updating files of 7060607, 7060608 Original log message: Adding full bibliography for 7060607--7060608.cif.	7060607.cif
264384	2021-04-22	cif/ Adding structures of 7060607, 7060608 via cif-deposit CGI script.	7060607.cif