Crystallography Open Database

Information card for entry 4115017

Preview

Coordinates	4115017.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Isopropyl-4-propyl-2,6-dioxo-5-[2-(1-propyl-2,6-diisopropyl-1-hydro -pyridin-4-ylidene)-ethylidene]-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
Formula	C28 H39 N3 O2
Calculated formula	C28 H39 N3 O2
SMILES	[n+]1(CCC)c(cc(cc1C(C)C)/C=C/c1c(c(c([O-])n(c1=O)C(C)C)C#N)CCC)C(C)C
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	9.66 ± 0.002 Å
b	11.339 ± 0.002 Å
c	13.084 ± 0.002 Å
α	71.003 ± 0.019°
β	78.85 ± 0.02°
γ	78.94 ± 0.02°
Cell volume	1316.6 ± 0.4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 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	0.1077
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	0.809
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.	4115017.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4115017.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115017.cif
68403	2012-10-26	cif/ Adding structures of 4115017 via cif-deposit CGI script.	4115017.cif