Crystallography Open Database

Information card for entry 1554461

Preview

Coordinates	1554461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 N2 O4 S4
Calculated formula	C84 H80 N2 O4 S4
SMILES	s1c(c2cc3c(C(=O)NC3=O)cc2)cc2sc3c4cc5C(c6ccc(cc6)CCCCCC)(c6ccc(cc6)CCCCCC)c6c(sc7cc(sc67)c6ccc7c(c6)C(=O)NC7=O)c5cc4C(c3c12)(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC
Title of publication	Construction of J-type aggregates as multi-functional interlayers for nonfullerene polymer solar cells
Authors of publication	Wu, Minming; Zhou, Jiadong; Luo, Yinqi; Zheng, Nan; Wang, Cong; Liu, Linlin; Xie, Zengqi; Ma, Yuguang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	22
Pages of publication	3324
a	13.5245 ± 0.0006 Å
b	24.687 ± 0.003 Å
c	20.6534 ± 0.0009 Å
α	90°
β	102.064 ± 0.004°
γ	90°
Cell volume	6743.4 ± 0.9 Å³
Cell temperature	100 ± 0.13 K
Ambient diffraction temperature	100 ± 0.13 K
Number of distinct elements	5
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	0.21
Residual factor for significantly intense reflections	0.1447
Weighted residual factors for significantly intense reflections	0.3854
Weighted residual factors for all reflections included in the refinement	0.4192
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
237251 (current)	2019-11-24	cif/ Adding structures of 1554459, 1554460, 1554461, 1554462 via cif-deposit CGI script.	1554461.cif