Crystallography Open Database

Information card for entry 4115018

Preview

Coordinates	4115018.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(5-Ethylbutylamino-3,4-diethyl-thiophen)-2-ylmethylene-4- methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
Formula	C26 H37 N3 O2 S
Calculated formula	C26 H37 N3 O2 S
Title of publication	Dimerization of Merocyanine Dyes. Structural and Energetic Characterization of Dipolar Dye Aggregates and Implications for Nonlinear Optical Materials
Authors of publication	Frank Würthner; Sheng Yao; Tony Debaerdemaeker; Rüdiger Wortmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9431 - 9447
a	8.574 ± 0.001 Å
b	23.833 ± 0.002 Å
c	12.382 ± 0.001 Å
α	90°
β	98.27 ± 0.01°
γ	90°
Cell volume	2503.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
178921 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50.	4115018.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115018.cif
68404	2012-10-26	cif/ Adding structures of 4115018 via cif-deposit CGI script.	4115018.cif