Crystallography Open Database

Information card for entry 1552841

Preview

Coordinates	1552841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O4 S3
Calculated formula	C16 H12 O4 S3
SMILES	c1c(c2c(ccs2)C(=O)OC)sc(c1)c1c(ccs1)C(=O)OC
Title of publication	Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells
Authors of publication	Chen, Jianhua; Wang, Lei; Yang, Jie; Yang, Kun; Uddin, Mohammad Afsar; Tang, Yumin; Zhou, Xin; Liao, Qiaogan; Yu, Jianwei; Liu, Bin; Woo, Han Young; Guo, Xugang
Journal of publication	Macromolecules
Year of publication	2018
Journal volume	52
Journal issue	1
Pages of publication	341
a	14.089 ± 0.002 Å
b	6.7932 ± 0.0013 Å
c	10.3076 ± 0.0017 Å
α	90°
β	124.152 ± 0.005°
γ	90°
Cell volume	816.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227474 (current)	2019-11-12	cif/ Adding structures of 1552841 via cif-deposit CGI script.	1552841.cif