Crystallography Open Database

Information card for entry 7233666

Preview

Coordinates	7233666.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,6-bis-(2-n-heptylthien-5-yl)dithieno[3,2-b:2',3'-d]thiophene
Formula	C30 H36 S5
Calculated formula	C30 H36 S5
SMILES	s1c(CCCCCCC)ccc1c1sc2c(sc3c2sc(c3)c2sc(cc2)CCCCCCC)c1
Title of publication	Bis(5-alkylthiophen-2-yl)arene liquid crystals as molecular semiconductors
Authors of publication	Yulia A. Getmanenko; Shin-Woong Kang; Naresh Shakya; Chandra Pokhrel; Scott D. Bunge; Satyendra Kumar; Brett D. Ellman; Robert J. Twieg
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	2600 - 2611
a	14.3219 ± 0.0008 Å
b	5.5128 ± 0.0003 Å
c	35.1522 ± 0.0019 Å
α	90°
β	91.371 ± 0.003°
γ	90°
Cell volume	2774.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218003 (current)	2019-09-05	cif/ Adding structures of 7233666 via cif-deposit CGI script.	7233666.cif