Crystallography Open Database

Information card for entry 1564399

Preview

Coordinates	1564399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Br2 N S3
Calculated formula	C29 H37 Br2 N S3
SMILES	Brc1sc(c2sc(cc2C#N)c2sc(Br)c(CCCCCCCC)c2)cc1CCCCCCCC
Title of publication	A donor polymer based on 3-cyanothiophene with superior batch-to-batch reproducibility for high-efficiency organic solar cells
Authors of publication	Yuan, Xiyue; Zhao, Yunli; Zhan, Tao; Oh, Jiyeon; Zhou, Jiadong; Li, Junyu; Wang, Xiaojing; Wang, Zhiqiang; Pang, Shuting; Cai, Ping; Yang, Changduk; He, Zhicai; Xie, Zengqi; Duan, Chunhui; Huang, Fei; Cao, Yong
Journal of publication	Energy & Environmental Science
Year of publication	2021
Journal volume	14
Journal issue	10
Pages of publication	5530 - 5540
a	13.9722 ± 0.0007 Å
b	17.5232 ± 0.0008 Å
c	19.1562 ± 0.0009 Å
α	94.993 ± 0.004°
β	108.44 ± 0.004°
γ	91.696 ± 0.004°
Cell volume	4424.4 ± 0.4 Å³
Cell temperature	149.98 ± 0.1 K
Ambient diffraction temperature	149.98 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1726
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2572
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270451 (current)	2021-11-06	cif/ Updating files of 1564399 Original log message: Adding full bibliography for 1564399.cif.	1564399.cif
268215	2021-08-26	cif/ Adding structures of 1564399 via cif-deposit CGI script.	1564399.cif