Crystallography Open Database

Information card for entry 7203600

7203599 << 7203600 >> 7203601

Preview

Coordinates	7203600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 N2 O4
Calculated formula	C30 H28 N2 O4
SMILES	O(c1ccc(c(/C=C/c2cc(c3cc(ccn3)/C=C/c3cc(OC)ccc3OC)ncc2)c1)OC)C
Title of publication	Efficient blue light-emitting diodes based on a classical ?push?pull? architecture molecule 4,4?-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2?-bipyridine
Authors of publication	Berner, D.; Klein, C.; Nazeeruddin, Md. K.; De Angelis, Filippo; Castellani, M.; Bugnon, Ph.; Scopelliti, R.; Zuppiroli, L.; Graetzel, M.
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	46
Pages of publication	4468
a	7.667 ± 0.0008 Å
b	13.7182 ± 0.0013 Å
c	11.7334 ± 0.0008 Å
α	90°
β	99.379 ± 0.007°
γ	90°
Cell volume	1217.59 ± 0.19 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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
180367 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/36.	7203600.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203600.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203600.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203600.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203600.cif