Crystallography Open Database

Information card for entry 1554226

Preview

Coordinates	1554226.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2,6-dihydroxy-4-(indolin-1-yl)phenyl)-4-(diphenylamino)cyclobuta-1,3-diene-1,3-bis(olate)
Formula	C30.5 H23 Cl N2 O4
Calculated formula	C30.5 H22 Cl N2 O4
Title of publication	Effects of different types of unsymmetrical squaraines on the material properties and Coulomb interactions in organic photovoltaic devices
Authors of publication	Yang, Lin; Yang, Daobin; Chen, Yao; Wu, Jianglin; Lu, Zhiyun; Sasabe, Hisahiro; Kido, Junji; Sano, Takeshi; Huang, Yan
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	11
Pages of publication	2116
a	11.8232 ± 0.0008 Å
b	14.4169 ± 0.0009 Å
c	14.7764 ± 0.0009 Å
α	90°
β	104.264 ± 0.007°
γ	90°
Cell volume	2441 ± 0.3 Å³
Cell temperature	175 ± 70 K
Ambient diffraction temperature	175 ± 70 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	0.0798
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
237039 (current)	2019-11-24	cif/ Adding structures of 1554226, 1554227 via cif-deposit CGI script.	1554226.cif