Crystallography Open Database

Information card for entry 1549544

Preview

Coordinates	1549544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H50 Cl2 N4 O4 S2
Calculated formula	C59 H50 Cl2 N4 O4 S2
SMILES	s1c(ccc1c1nc2c(nc1c1sc(cc1)C)c(ccc2c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.ClCCl
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	25.387 ± 0.002 Å
b	27.537 ± 0.003 Å
c	21.8595 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	15282 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1711
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.2351
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1549544.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1549544.cif
208320	2018-06-13	cif/ Adding structures of 1549543, 1549544 via cif-deposit CGI script.	1549544.cif