Crystallography Open Database

Information card for entry 1559377

Preview

Coordinates	1559377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 Cl2 N4 O4 S2
Calculated formula	C68 H68 Cl2 N4 O4 S2
Title of publication	Effect of the chlorine substitution position of the end-group on intermolecular interactions and photovoltaic performance of small molecule acceptors
Authors of publication	Li, Xiaojun; Angunawela, Indunil; Chang, Yuan; Zhou, Jiadong; Huang, He; Zhong, Lian; Liebman-Pelaez, Alex; Zhu, Chenhui; Meng, Lei; Xie, Zengqi; Ade, Harald; Yan, He; Li, Yongfang
Journal of publication	Energy & Environmental Science
Year of publication	2020
Journal volume	13
Journal issue	12
Pages of publication	5028 - 5038
a	14.6444 ± 0.0012 Å
b	15.9434 ± 0.0016 Å
c	17.986 ± 0.0011 Å
α	106.356 ± 0.007°
β	113.691 ± 0.007°
γ	95.799 ± 0.008°
Cell volume	3578.6 ± 0.6 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	0.2605
Residual factor for significantly intense reflections	0.2023
Weighted residual factors for significantly intense reflections	0.5001
Weighted residual factors for all reflections included in the refinement	0.5666
Goodness-of-fit parameter for all reflections included in the refinement	1.275
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
260796 (current)	2021-01-07	cif/ Updating files of 1559374, 1559375, 1559376, 1559377 Original log message: Adding full bibliography for 1559374--1559377.cif.	1559377.cif
258444	2020-10-17	cif/ Adding structures of 1559374, 1559375, 1559376, 1559377 via cif-deposit CGI script.	1559377.cif