Crystallography Open Database

Information card for entry 1567343

Preview

Coordinates	1567343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H120 F6 N8 O2 S4
Calculated formula	C104 H120 F6 N8 O2 S4
Title of publication	Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells
Authors of publication	Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng
Journal of publication	Energy & Environmental Science
Year of publication	2022
Journal volume	15
Journal issue	8
Pages of publication	3519 - 3533
a	17.222 ± 0.004 Å
b	59.388 ± 0.013 Å
c	19.162 ± 0.005 Å
α	90°
β	98.29 ± 0.012°
γ	90°
Cell volume	19394 ± 8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2766
Residual factor for significantly intense reflections	0.1929
Weighted residual factors for significantly intense reflections	0.3973
Weighted residual factors for all reflections included in the refinement	0.4267
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277666 (current)	2022-09-06	cif/ Updating files of 1567342, 1567343, 1567344 Original log message: Adding full bibliography for 1567342--1567344.cif.	1567343.cif
276850	2022-07-23	cif/ Adding structures of 1567343 via cif-deposit CGI script.	1567343.cif