Crystallography Open Database

Information card for entry 1554462

Preview

Coordinates	1554462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H81 N2 O4 S4
Calculated formula	C92 H81 N2 O4 S4
SMILES	s1c2c3c(C(c4ccc(cc4)CCCCCC)(c4ccc(CCCCCC)cc4)c2c2sc(cc12)c1c2c4c(C(=O)NC(=O)c4ccc2)cc1)cc1c(C(c2c4sc(c5c6cccc7c6c(C(=O)NC7=O)cc5)cc4sc12)(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC)c3
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	14.3142 ± 0.001 Å
b	16.7266 ± 0.0012 Å
c	18.5616 ± 0.0011 Å
α	105.723 ± 0.006°
β	109.469 ± 0.006°
γ	90.336 ± 0.006°
Cell volume	4010.6 ± 0.5 Å³
Cell temperature	99.98 ± 0.17 K
Ambient diffraction temperature	99.98 ± 0.17 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2041
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.318
Weighted residual factors for all reflections included in the refinement	0.3849
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1554462.cif