Crystallography Open Database

Information card for entry 1572790

Preview

Coordinates	1572790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73.67 H61.33 Cl2.67 N7.67 O3.33 S3.33
Calculated formula	C75 H61.3333 Cl4 N9 O2 S2
Title of publication	High-efficiency organic solar cells from low-cost pentacyclic fused-ring electron acceptors via crystal engineering
Authors of publication	Wei, Wenkui; Yuan, Xiyue; Zhong, Jianbin; Wang, Zhiqiang; Zhou, Xia; Zhao, Feixiang; Feng, Dinglong; Zhang, Yue; Chen, Weidi; Yang, Mingqun; Zhang, Wei; Ma, Zaifei; Tang, Zheng; Lu, Xinhui; Huang, Fei; Cao, Yong; Duan, Chunhui
Journal of publication	Energy & Environmental Science
Year of publication	2024
Journal volume	17
Journal issue	18
Pages of publication	6627 - 6639
a	20.0971 ± 0.0002 Å
b	24.3131 ± 0.0002 Å
c	56.2506 ± 0.0005 Å
α	90°
β	90.019 ± 0.001°
γ	90°
Cell volume	27485.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1299
Residual factor for significantly intense reflections	0.1067
Weighted residual factors for significantly intense reflections	0.3237
Weighted residual factors for all reflections included in the refinement	0.3578
Goodness-of-fit parameter for all reflections included in the refinement	1.482
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
295058 (current)	2024-10-04	cif/ Adding structures of 1572790, 1572791 via cif-deposit CGI script.	1572790.cif