Crystallography Open Database

Information card for entry 7202912

7202911 << 7202912 >> 7202913

Preview

Coordinates	7202912.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C44 H30 N2 O
Calculated formula	C44 H30 N2 O
SMILES	o1c(nnc1c1ccccc1)c1ccc(c2cc(c(c(c2c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
Title of publication	Highly efficient blue electrophosphorescent devices with a new series of host materials: polyphenylene-dendronized oxadiazole derivatives
Authors of publication	Chen, Shiyan; Xu, Xinjun; Liu, Yunqi; Qiu, Wenfeng; Yu, Gui; Sun, Xiaobo; Zhang, Hengjun; Qi, Ting; Lu, Kun; Gao, Xike; Liu, Ying; Zhu, Daoben
Journal of publication	Journal of Materials Chemistry
Year of publication	2007
Journal volume	17
Journal issue	36
Pages of publication	3788
a	9.405 ± 0.003 Å
b	10.934 ± 0.004 Å
c	17.343 ± 0.006 Å
α	84.339 ± 0.005°
β	86.416 ± 0.006°
γ	70.879 ± 0.005°
Cell volume	1676 ± 1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1364
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7202912.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7202912.cif
180360	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 7/20/29.	7202912.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 {}'	7202912.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202912.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202912.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.	7202912.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202912.cif