Crystallography Open Database

Information card for entry 1567342

Preview

Coordinates	1567342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H120 Cl6 N8 O2 S4
Calculated formula	C104 H120 Cl6 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	15.4157 ± 0.0017 Å
b	17.5066 ± 0.0017 Å
c	19.617 ± 0.002 Å
α	95.374 ± 0.006°
β	102.99 ± 0.007°
γ	104.699 ± 0.006°
Cell volume	4925.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.284
Residual factor for significantly intense reflections	0.1337
Weighted residual factors for significantly intense reflections	0.2936
Weighted residual factors for all reflections included in the refinement	0.3449
Goodness-of-fit parameter for all reflections included in the refinement	1.346
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
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.	1567342.cif
276849	2022-07-23	cif/ Adding structures of 1567342 via cif-deposit CGI script.	1567342.cif