Crystallography Open Database

Information card for entry 1554227

Preview

Coordinates	1554227.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2,6-dihydroxy-4-(1,2,3,3a-tetrahydrocyclopenta[b]indol-4(8bH)-yl)phenyl)-4-(4-p-tolyl-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indol-7-yl)cyclobuta-1,3-diene-1,3-bis(olate)
Formula	C39 H34 N2 O4
Calculated formula	C39 H34 N2 O4
SMILES	O=C1C(c2cc3C4C(N(c5ccc(cc5)C)c3cc2)CCC4)=C([O-])C1=C1C(O)=CC(C=C1O)=[N+]1c2ccccc2C2CCCC12
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	10.8776 ± 0.0008 Å
b	12.2628 ± 0.0008 Å
c	15.8498 ± 0.0008 Å
α	103.335 ± 0.005°
β	105.575 ± 0.006°
γ	108.689 ± 0.006°
Cell volume	1809.3 ± 0.2 Å³
Cell temperature	143 ± 0.1 K
Ambient diffraction temperature	143 ± 0.1 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	0.1694
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2484
Weighted residual factors for all reflections included in the refinement	0.3026
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
237039 (current)	2019-11-24	cif/ Adding structures of 1554226, 1554227 via cif-deposit CGI script.	1554227.cif