Crystallography Open Database

Information card for entry 4122892

Preview

Coordinates	4122892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H44 Cl N5 O2 S5
Calculated formula	C44.5 H44 Cl N5 O2 S5
Title of publication	Two-Dimensional π-Expanded Quinoidal Terthiophenes Terminated with Dicyanomethylenes as n-Type Semiconductors for High-Performance Organic Thin-Film Transistors.
Authors of publication	Zhang, Cheng; Zang, Yaping; Gann, Eliot; McNeill, Christopher R.; Zhu, Xiaozhang; Di, Chong-An; Zhu, Daoben
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141106072905001
a	13.212 ± 0.003 Å
b	37.811 ± 0.008 Å
c	10.198 ± 0.002 Å
α	90°
β	109.57 ± 0.03°
γ	90°
Cell volume	4800 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1704
Residual factor for significantly intense reflections	0.1514
Weighted residual factors for significantly intense reflections	0.4288
Weighted residual factors for all reflections included in the refinement	0.4522
Goodness-of-fit parameter for all reflections included in the refinement	1.808
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4122892.cif
126613	2014-11-07	cif/ Adding structures of 4122892 via cif-deposit CGI script.	4122892.cif