Crystallography Open Database

Information card for entry 4514463

Preview

Coordinates	4514463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H11 N O2 S2
Calculated formula	C71 H11 N O2 S2
SMILES	S=C=S.O(C(=O)CC1(C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%14c%15c%16c%17c%18c%19c%20c%16c%14c%14c(c%11%10)c2c2c%14c%20c%10c(c%12c%11c(c%19%10)c%10c%18c(c%17c%13c9%15)c8c6c%10c5%11)c42)C137)c1ccncc1)CC
Title of publication	Pyridine-Functionalized Fullerene Electron Transport Layer for Efficient Planar Perovskite Solar Cells.
Authors of publication	Liu, Hao-Ran; Li, Shu-Hui; Deng, Lin-Long; Wang, Ze-Yu; Xing, Zhou; Rong, Xiang; Tian, Han-Rui; Li, Xin; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	27
Pages of publication	23982 - 23989
a	10.0401 ± 0.0004 Å
b	23.4802 ± 0.0011 Å
c	16.1398 ± 0.0006 Å
α	90°
β	91.345 ± 0.004°
γ	90°
Cell volume	3803.8 ± 0.3 Å³
Cell temperature	170.01 ± 0.1 K
Ambient diffraction temperature	170.01 ± 0.1 K
Number of distinct elements	5
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	0.0821
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
219652 (current)	2019-10-28	cif/ Adding structures of 4514463 via cif-deposit CGI script.	4514463.cif