Crystallography Open Database

Information card for entry 1565981

Preview

Coordinates	1565981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H108 F6 N8 O2 S5
Calculated formula	C100 H108 F6 N8 O2 S5
Title of publication	Non-fullerene acceptors with direct and indirect hexa-fluorination afford >17% efficiency in polymer solar cells
Authors of publication	Li, Guoping; Feng, Liang-Wen; Mukherjee, Subhrangsu; Jones, Leighton O.; Jacobberger, Robert M.; Huang, Wei; Young, Ryan M.; Pankow, Robert M.; Zhu, Weigang; Lu, Norman; Kohlstedt, Kevin L.; Sangwan, Vinod K.; Wasielewski, Michael R.; Hersam, Mark C.; Schatz, George C.; DeLongchamp, Dean M.; Facchetti, Antonio; Marks, Tobin J.
Journal of publication	Energy & Environmental Science
Year of publication	2022
Journal volume	15
Journal issue	2
Pages of publication	645 - 659
a	16.0665 ± 0.0019 Å
b	17.2536 ± 0.001 Å
c	17.4364 ± 0.001 Å
α	111.025 ± 0.006°
β	94.188 ± 0.007°
γ	96.672 ± 0.008°
Cell volume	4446.7 ± 0.7 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 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	0.2145
Residual factor for significantly intense reflections	0.1329
Weighted residual factors for significantly intense reflections	0.3599
Weighted residual factors for all reflections included in the refinement	0.405
Goodness-of-fit parameter for all reflections included in the refinement	1.369
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
273375 (current)	2022-03-05	cif/ Updating files of 1565981, 1565982 Original log message: Adding full bibliography for 1565981--1565982.cif.	1565981.cif
272035	2022-01-14	cif/ Adding structures of 1565981, 1565982 via cif-deposit CGI script.	1565981.cif