Crystallography Open Database

Information card for entry 1545098

Preview

Coordinates	1545098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 S2
Calculated formula	C17 H14 S2
SMILES	s1c2c3ccccc3sc2c2ccc(cc12)CCC
Title of publication	Enhanced Layered-Herringbone Packing due to Long Alkyl Chain Substitution in Solution-Processable Organic Semiconductors
Authors of publication	Minemawari, Hiromi; Tanaka, Mutsuo; Tsuzuki, Seiji; Inoue, Satoru; Yamada, Toshikazu; Kumai, Reiji; Shimoi, Yukihiro; Hasegawa, Tatsuo
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	3
Pages of publication	1245
a	15.2642 ± 0.0008 Å
b	15.1883 ± 0.0009 Å
c	6.0321 ± 0.0007 Å
α	90°
β	96.7418 ± 0.0016°
γ	90°
Cell volume	1388.8 ± 0.2 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
193408 (current)	2017-03-04	cif/ Updating files of 1545098, 1545099 Original log message: Adding full bibliography for 1545098--1545099.cif.	1545098.cif
190783	2017-01-21	cif/ Adding structures of 1545098 via cif-deposit CGI script.	1545098.cif