Crystallography Open Database

Information card for entry 1574095

Preview

Coordinates	1574095.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CD-1
Formula	C99 H107 Cl7 N8 O4 S4
Calculated formula	C96 H98 Cl4 N8 O2 S4
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	10.5853 ± 0.0018 Å
b	21.091 ± 0.004 Å
c	23.544 ± 0.005 Å
α	69.159 ± 0.015°
β	81.645 ± 0.013°
γ	89.253 ± 0.014°
Cell volume	4856 ± 1.7 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1436
Residual factor for significantly intense reflections	0.1078
Weighted residual factors for significantly intense reflections	0.3004
Weighted residual factors for all reflections included in the refinement	0.3403
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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.	1574095.cif