Crystallography Open Database

Information card for entry 4003844

Preview

Coordinates	4003844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H93 F4 N4 O2 S4
Calculated formula	C116 H93 F4 N4 O2 S4
SMILES	s1c2c(sc(/C=C3/C(c4c(C3=O)cc(F)c(F)c4)=C(C#N)C#N)c2)c2C(c3ccc(cc3)CCCCCC)(c3c(sc4c3C(c3c4cc4c(c5sc(/C=C6/C(=C(C#N)C#N)c7c(C6=O)cc(F)c(F)c7)cc5C4(c4ccc(cc4)CCCCCC)c4ccc(cc4)CCCCCC)c3)(c3ccc(cc3)CCCCCC)c3ccc(cc3)CCCCCC)c12)c1ccc(cc1)CCCCCC
Title of publication	Isomeric Effect in Unidirectionally Extended Fused-Ring Electron Acceptors
Authors of publication	Jia, Boyu; Li, Mengyang; Zhou, Jiadong; Xiao, Yiqun; Zhang, Shenghan; Wang, Jiayu; Lu, Xinhui; Xie, Zengqi; Tang, Zheng; Zhan, Xiaowei
Journal of publication	Chemistry of Materials
Year of publication	2020
a	22.301 ± 0.003 Å
b	37.511 ± 0.005 Å
c	27.083 ± 0.005 Å
α	90°
β	104.789 ± 0.016°
γ	90°
Cell volume	21905 ± 6 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2159
Residual factor for significantly intense reflections	0.1204
Weighted residual factors for significantly intense reflections	0.325
Weighted residual factors for all reflections included in the refinement	0.391
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
260205 (current)	2020-12-30	cif/ Adding structures of 4003844, 4003845, 4003846 via cif-deposit CGI script.	4003844.cif