Crystallography Open Database

Information card for entry 4003278

Preview

Coordinates	4003278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 S2
Calculated formula	C14 H12 S2
SMILES	c12c(scc1)CC/C2=C1\c2c(CC1)scc2
Title of publication	Annulated Thienyl-Vinylene-Thienyl Building Blocks for π-Conjugated Copolymers: Ring Dimensions and Isomeric Structure Effects on π-Conjugation Length and Charge Transport
Authors of publication	Takai, Atsuro; Chen, Zhihua; Yu, Xinge; Zhou, Nanjia; Marks, Tobin J.; Facchetti, Antonio
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	16
Pages of publication	5772
a	20.9002 ± 0.0018 Å
b	8.6559 ± 0.0007 Å
c	6.2386 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1128.63 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231483 (current)	2019-11-22	cif/ Adding structures of 4003278 via cif-deposit CGI script.	4003278.cif