Crystallography Open Database

Information card for entry 1557026

Preview

Coordinates	1557026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 S4
Calculated formula	C42 H42 S4
SMILES	c1cc(cc2cc3ccc(cc3cc12)c1ccc(s1)c1sc(cc1)CC(CC)CC)c1ccc(s1)c1sc(cc1)CC(CC)CC
Title of publication	Open-circuit-voltage shift of over 0.5 V in organic photovoltaic cells induced by a minor structural difference in alkyl substituents
Authors of publication	Suzuki, Mitsuharu; Terai, Kengo; Quinton, Cassandre; Hayashi, Hironobu; Aratani, Naoki; Yamada, Hiroko
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	7
Pages of publication	1825 - 1831
a	22.15 ± 0.003 Å
b	5.7413 ± 0.0007 Å
c	13.1188 ± 0.0016 Å
α	90°
β	95.85 ± 0.007°
γ	90°
Cell volume	1659.6 ± 0.4 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	3
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	0.1411
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for significantly intense reflections	0.2486
Weighted residual factors for all reflections included in the refinement	0.2772
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
257360 (current)	2020-10-06	cif/ Updating files of 1557024, 1557025, 1557026 Original log message: Adding full bibliography for 1557024--1557026.cif.	1557026.cif
248892	2020-03-05	cif/ Updating files of 1557024, 1557025, 1557026 Original log message: Adding full bibliography for 1557024--1557026.cif.	1557026.cif
246794	2020-01-14	cif/ Adding structures of 1557024, 1557025, 1557026 via cif-deposit CGI script.	1557026.cif