Crystallography Open Database

Information card for entry 4129470

Preview

Coordinates	4129470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N3 O S
Calculated formula	C25 H19 N3 O S
SMILES	c12ccccc1N(/C(=C/C=C1/C(c3c(C1=O)cccc3)=C(C#N)C#N)S2)CCCC
Title of publication	Influence of Solid-State Packing of Dipolar Merocyanine Dyes on Transistor and Solar Cell Performances.
Authors of publication	Arjona-Esteban, Alhama; Krumrain, Julian; Liess, Andreas; Stolte, Matthias; Huang, Lizhen; Schmidt, David; Stepanenko, Vladimir; Gsänger, Marcel; Hertel, Dirk; Meerholz, Klaus; Würthner, Frank
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	42
Pages of publication	13524 - 13534
a	18.0569 ± 0.0008 Å
b	4.7287 ± 0.0002 Å
c	24.2655 ± 0.0011 Å
α	90°
β	97.157 ± 0.002°
γ	90°
Cell volume	2055.78 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240185 (current)	2019-11-25	cif/ Adding structures of 4129470 via cif-deposit CGI script.	4129470.cif