Crystallography Open Database

Information card for entry 7234245

Preview

Coordinates	7234245.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PYPN
Chemical name	2-(pyren-1-yl)-1H-phenanthro[9,10-d]imidazole
Formula	C31 H18 N2
Calculated formula	C31 H18 N2
SMILES	[nH]1c(nc2c1c1c(c3c2cccc3)cccc1)c1c2c3c(cc1)ccc1c3c(cc2)ccc1
Title of publication	Utilization of a phenanthroimidazole based fluorophore in light-emitting electrochemical cells
Authors of publication	Madayanad Suresh Subeesh; Kanagaraj Shanmugasundaram; Chozhidakath Damodharan Sunesh; Yong Sun Won; Youngson Choe
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	4683 - 4687
a	24.4661 ± 0.001 Å
b	24.4661 ± 0.001 Å
c	20.545 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	10650.4 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1547
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1903
Weighted residual factors for all reflections included in the refinement	0.2145
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
218931 (current)	2019-09-30	cif/ Adding structures of 7234245 via cif-deposit CGI script.	7234245.cif