Crystallography Open Database

Information card for entry 1574096

Preview

Coordinates	1574096.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CD-2
Formula	C90 H94 Cl4 N8 O2 S5
Calculated formula	C90 H94 Cl4 N8 O2 S5
Title of publication	“Head Surgery” of Polycyclic o-Quinones with Cyanated Aromatic Rings towards High Electron Mobility Acceptors Enable 19.6% Additive-Free Binary Organic Solar Cells
Authors of publication	Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Zhong, Yanyi; Long, Yuhong; Wang, Peiran; Tu, Kaihuai; Zhong, Cheng; Zhang, Jiangbin; Rakitin, Oleg Alekseevich; Yao, Zhaoyang; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng
Journal of publication	Energy & Environmental Science
Year of publication	2025
a	29.131 ± 0.005 Å
b	22.225 ± 0.004 Å
c	14.008 ± 0.002 Å
α	90°
β	111.957 ± 0.011°
γ	90°
Cell volume	8411 ± 2 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1381
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.3007
Weighted residual factors for all reflections included in the refinement	0.3433
Goodness-of-fit parameter for all reflections included in the refinement	1.306
Diffraction radiation probe	x-ray
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
298347 (current)	2025-03-09	cif/ Adding structures of 1574095, 1574096 via cif-deposit CGI script.	1574096.cif