Crystallography Open Database

Information card for entry 1569354

Preview

Coordinates	1569354.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Qx-m-4F
Formula	C104 H110 F6 N8 O2 S4
Calculated formula	C105 H111 Cl3 F6 N8 O2 S4
Title of publication	Selective halogenation of central and end-units of nonfullerene acceptors enables enhanced molecular packing and photovoltaic performance
Authors of publication	Xie, Meiling; Shi, Yanan; Zhu, Lingyun; Zhang, Jianqi; Cheng, Qian; Zhang, Hao; Yan, Yangjun; Zhu, Mingquan; Zhou, Huiqiong; Lu, Kun; Wei, Zhixiang
Journal of publication	Energy & Environmental Science
Year of publication	2023
Journal volume	16
Journal issue	8
Pages of publication	3543 - 3551
a	24.3943 ± 0.0008 Å
b	14.1219 ± 0.0004 Å
c	29.0635 ± 0.0008 Å
α	90°
β	103.837 ± 0.003°
γ	90°
Cell volume	9721.6 ± 0.5 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2083
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286128 (current)	2023-09-05	cif/ Updating files of 1569354, 1569355 Original log message: Adding full bibliography for 1569354--1569355.cif.	1569354.cif
284634	2023-06-29	cif/ Adding structures of 1569354, 1569355 via cif-deposit CGI script.	1569354.cif