Crystallography Open Database

Information card for entry 7237115

Preview

Coordinates	7237115.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-((3-Butylbenzo[d]thiazol-3-ium-2-yl)methylene)-2-(4-(dibutylamino)-2-hydroxyphenyl)-3-oxocyclobut-1-enolate
Formula	C30 H36 N2 O3 S
Calculated formula	C30 H36 N2 O3 S
Title of publication	Central dicyanomethylene-substituted unsymmetrical squaraines and their application in organic solar cells
Authors of publication	Wu, Jianglin; Yang, Daobin; Wang, Qingfen; Yang, Lin; Sasabe, Hisahiro; Sano, Takeshi; Kido, Junji; Lu, Zhiyun; Huang, Yan
Journal of publication	Journal of Materials Chemistry A
Year of publication	2018
Journal volume	6
Journal issue	14
Pages of publication	5797
a	9.3736 ± 0.0009 Å
b	9.8299 ± 0.0012 Å
c	16.506 ± 0.002 Å
α	86.875 ± 0.01°
β	85.566 ± 0.009°
γ	66.162 ± 0.011°
Cell volume	1386.5 ± 0.3 Å³
Cell temperature	143 ± 0.1 K
Ambient diffraction temperature	143 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1962
Residual factor for significantly intense reflections	0.1294
Weighted residual factors for significantly intense reflections	0.2143
Weighted residual factors for all reflections included in the refinement	0.2434
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
237426 (current)	2019-11-24	cif/ Adding structures of 7237115, 7237116 via cif-deposit CGI script.	7237115.cif