Crystallography Open Database

Information card for entry 1557756

Preview

Coordinates	1557756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H124 N6 Zn
Calculated formula	C152 H124 N6 Zn
SMILES	n12c(N=c3[n](c(c4ccc(cc4)CCCCCC)c(c3c3ccccc3)C#Cc3cc4c(c5c3cccc5)cccc4)[Zn]32[n]2c(c(c(c4ccccc4)c2=Nc2n3c(c(c2c2ccccc2)C#Cc2c3c(c4c(c2)cccc4)cccc3)c2ccc(cc2)CCCCCC)C#Cc2c3c(c4c(c2)cccc4)cccc3)c2ccc(cc2)CCCCCC)c(c(C#Cc2c3ccccc3c3c(c2)cccc3)c1c1ccc(CCCCCC)cc1)c1ccccc1
Title of publication	Structure‒Property Study of Homoleptic Zinc(II) Complexes of Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic Photovoltaics: Effect of the Aryl Group
Authors of publication	Wang, Chunlai; Zhao, Muyuan; Rheingold, Arnold L.; Sauvé, Geneviève
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	19.5977 ± 0.0003 Å
b	18.3817 ± 0.0003 Å
c	34.4782 ± 0.0005 Å
α	90°
β	92.16 ± 0.001°
γ	90°
Cell volume	12411.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.07
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250514 (current)	2020-04-09	cif/ Adding structures of 1557756 via cif-deposit CGI script.	1557756.cif