Crystallography Open Database

Information card for entry 1549543

Preview

Coordinates	1549543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 N4 O4
Calculated formula	C60 H48 N4 O4
SMILES	O(c1ccc(N(c2ccc(c3c4nc(c(nc4c(cc3)c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c3ccccc3)c3ccccc3)cc2)c2ccc(OC)cc2)cc1)C
Title of publication	Low cost and stable quinoxaline-based hole-transporting materials with a D-A-D molecular configuration for efficient perovskite solar cells.
Authors of publication	Zhang, Hao; Wu, Yongzhen; Zhang, Weiwei; Li, Erpeng; Shen, Chao; Jiang, Huiyun; Tian, He; Zhu, Wei-Hong
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	27
Pages of publication	5919 - 5928
a	12.0014 ± 0.0012 Å
b	13.0411 ± 0.0012 Å
c	17.0476 ± 0.0015 Å
α	88.379 ± 0.004°
β	81.381 ± 0.004°
γ	74.642 ± 0.004°
Cell volume	2543.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.01 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1954
Residual factor for significantly intense reflections	0.099
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2991
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228661 (current)	2019-11-17	cif/ Updating files of 1549543, 1549544 Original log message: Adding full bibliography for 1549543--1549544.cif.	1549543.cif
208320	2018-06-13	cif/ Adding structures of 1549543, 1549544 via cif-deposit CGI script.	1549543.cif