Crystallography Open Database

Information card for entry 1564073

Preview

Coordinates	1564073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H74 F4 N8 O2 S3
Calculated formula	C80 H74 F4 N8 O2 S3
Title of publication	Medium Band-Gap Non-fullerene Acceptors Based on Benzothiophene Donor Moiety Enabling High-Performance Indoor Organic Photovoltaics
Authors of publication	Li, Xiaojun; Luo, Siwei; sun, huiliang; Liu, Tao; Sung, Herman H-Y.; Yu, Han; Xiao, Yiqun; Bai, Fujin; Pan, Mingao; Lu, Xinhui; Williams, Ian Duncan; Guo, Xugang; Li, Yongfang; Yan, He
Journal of publication	Energy & Environmental Science
Year of publication	2021
a	9.93013 ± 0.00009 Å
b	33.0819 ± 0.0003 Å
c	23.3061 ± 0.0003 Å
α	90°
β	94.7559 ± 0.001°
γ	90°
Cell volume	7629.87 ± 0.14 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267418 (current)	2021-07-09	cif/ Adding structures of 1564073 via cif-deposit CGI script.	1564073.cif