Crystallography Open Database

Information card for entry 1554460

Preview

Coordinates	1554460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 N O2 S
Calculated formula	C44 H42 N O2 S
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	7.1299 ± 0.0011 Å
b	14.678 ± 0.0013 Å
c	17.037 ± 0.002 Å
α	74.911 ± 0.009°
β	81.895 ± 0.013°
γ	89.178 ± 0.01°
Cell volume	1703.8 ± 0.4 Å³
Cell temperature	102 ± 4 K
Ambient diffraction temperature	102 ± 4 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	0.2244
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2882
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	1554460.cif