Crystallography Open Database

Information card for entry 1544592

Preview

Coordinates	1544592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 S4
Calculated formula	C30 H36 S4
SMILES	s1c(CCCCCC)ccc1c1c(scc1)/C=C/c1sccc1c1sc(CCCCCC)cc1
Title of publication	Donor‒acceptor conjugated polymers based on two-dimensional thiophene derivatives for bulk heterojunction solar cells
Authors of publication	Dong, Xin; Tian, Hongkun; Xie, Zhiyuan; Geng, Yanhou; Wang, Fosong
Journal of publication	Polym. Chem.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	421
a	9.0286 ± 0.0014 Å
b	9.0591 ± 0.0015 Å
c	9.4956 ± 0.0015 Å
α	81.785 ± 0.002°
β	73.648 ± 0.002°
γ	66.336 ± 0.002°
Cell volume	682.18 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
191766 (current)	2017-02-04	cif/ Updating files of 1544592 Original log message: Adding full bibliography for 1544592.cif.	1544592.cif
188529	2016-11-17	cif/ Adding structures of 1544592 via cif-deposit CGI script.	1544592.cif