Crystallography Open Database

Information card for entry 1564847

Preview

Coordinates	1564847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H102 Br2 Cl2 N8 O2 S5
Calculated formula	C90 H102 Br2 Cl2 N8 O2 S5
Title of publication	Non-fullerene acceptors with hetero-dihalogenated terminals induce significant difference in single crystallography and enable binary organic solar cells with 17.5% efficiency
Authors of publication	Wang, Lai; An, Qiaoshi; Yan, Lu; Bai, Hai-Rui; Jiang, Mengyun; Mahmood, Asif; Yang, Can; Zhi, Hongfu; Wang, Jin-Liang
Journal of publication	Energy & Environmental Science
Year of publication	2022
Journal volume	15
Journal issue	1
Pages of publication	320 - 333
a	16.0896 ± 0.0006 Å
b	17.7032 ± 0.0004 Å
c	17.9514 ± 0.0005 Å
α	107.551 ± 0.002°
β	114.327 ± 0.003°
γ	90.288 ± 0.002°
Cell volume	4392.9 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1553
Residual factor for significantly intense reflections	0.1141
Weighted residual factors for significantly intense reflections	0.2918
Weighted residual factors for all reflections included in the refinement	0.3188
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
272701 (current)	2022-02-04	cif/ Updating files of 1564845, 1564846, 1564847 Original log message: Adding full bibliography for 1564845--1564847.cif.	1564847.cif
269809	2021-10-07	cif/ Adding structures of 1564845, 1564846, 1564847 via cif-deposit CGI script.	1564847.cif