Crystallography Open Database

Information card for entry 1572791

Preview

Coordinates	1572791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H78 F4 N9 O2 S2
Calculated formula	C76 H78 F4 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	14.9787 ± 0.0007 Å
b	15.6453 ± 0.0007 Å
c	15.6646 ± 0.0011 Å
α	85.291 ± 0.004°
β	68.991 ± 0.005°
γ	81.688 ± 0.004°
Cell volume	3389.1 ± 0.3 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.2217
Residual factor for significantly intense reflections	0.1982
Weighted residual factors for significantly intense reflections	0.6373
Weighted residual factors for all reflections included in the refinement	0.6754
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
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.	1572791.cif