Crystallography Open Database

Information card for entry 7224114

Preview

Coordinates	7224114.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PyTPEI
Chemical name	9-phenyl-10-(4-(1,2,2-triphenylvinyl)phenyl)-9H-pyreno[4,5-d]imidazole
Formula	C49 H32 N2
Calculated formula	C49 H32 N2
SMILES	n1c2c(n(c1c1ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc1)c1ccccc1)c1c3c4c2cccc4ccc3ccc1
Title of publication	Efficient Pyrene-Imidazole Derivatives for Organic Light-emitting Diodes
Authors of publication	Liu, Yulong; Bai, Qing; Li, Jinyu; Zhang, Shitong; Zhang, Chen; Lu, Fang; Yang, Bing; Lu, Ping
Journal of publication	RSC Adv.
Year of publication	2016
a	9.4323 ± 0.0019 Å
b	9.962 ± 0.002 Å
c	18.769 ± 0.004 Å
α	83.37 ± 0.03°
β	81.36 ± 0.03°
γ	79 ± 0.03°
Cell volume	1704.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1069
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.2051
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
175458 (current)	2016-02-03	cif/ Adding structures of 7224114 via cif-deposit CGI script.	7224114.cif