Crystallography Open Database

Information card for entry 4517679

Preview

Coordinates	4517679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H62 N4 S3
Calculated formula	C46 H62 N4 S3
SMILES	S1C(C=C/C1=C1\S/C(C(=C1CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=C1/SC(C=C1)=C(C#N)C#N)=C(C#N)C#N
Title of publication	Solution Processable Quinoidal Dithioalkylterthiophene Based Small Molecules-Pseudo Pentathienoacenes via Intramolecular S⋯S Lock for High Performance n-type Organic Field Effect Transistors.
Authors of publication	Vegiraju, Sureshraju; Torimtubun, Alfonsina Abat Amelenan; Lin, Po-Shen; Tsai, Hsin-Chia; Lien, Wei-Chieh; Chen, Cheng-Shiun; He, Guan-Yu; Lin, Chih-Yu; Zheng, Ding; Huang, Yi-Fan; Wu, Yi-Ching; Yau, Shuehlin; Lee, Gene-Hsiang; Tung, Shih-Huang; Wang, Chien-Lung; Liu, Cheng-Liang; Chen, Ming-Chou; Facchetti, Antonio
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
a	8.914 ± 0.0002 Å
b	9.962 ± 0.0002 Å
c	25.5372 ± 0.0005 Å
α	99.6539 ± 0.0008°
β	90.2718 ± 0.0008°
γ	101.92 ± 0.0008°
Cell volume	2185.59 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
252173 (current)	2020-05-20	cif/ Adding structures of 4517679 via cif-deposit CGI script.	4517679.cif