Crystallography Open Database

Information card for entry 4339152

Preview

Coordinates	4339152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H27 F6 Ir N6
Calculated formula	C42 H27 F6 Ir N6
SMILES	[Ir]123([n]4ccccc4c4n1nc(n4)c1c(F)cccc1F)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.c1ccccc1C
Title of publication	Blue-emitting iridium complexes with substituted 1,2,4-triazole ligands: synthesis, photophysics, and devices.
Authors of publication	Orselli, Enrico; Kottas, Gregg S.; Konradsson, Asgeir E.; Coppo, Paolo; Fröhlich, Roland; de Cola, Luisa; van Dijken, Addy; Büchel, Michael; Börner, Herbert
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	11082 - 11093
a	9.424 ± 0.001 Å
b	20.573 ± 0.001 Å
c	18.276 ± 0.001 Å
α	90°
β	90.89 ± 0.01°
γ	90°
Cell volume	3542.9 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339152.cif
117163	2014-06-14	cif/ Adding structures of 4339152 via cif-deposit CGI script.	4339152.cif