Crystallography Open Database

Information card for entry 4339151

Preview

Coordinates	4339151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H18 Cl2 F9 Ir N6
Calculated formula	C36 H18 Cl2 F9 Ir N6
SMILES	[Ir]123([n]4ccccc4c4n1nc(n4)c1c(F)c(F)c(F)c(F)c1F)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.C(Cl)Cl
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	10.37 ± 0.001 Å
b	13.399 ± 0.001 Å
c	48.885 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6792.5 ± 0.8 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4339151.cif
117162	2014-06-14	cif/ Adding structures of 4339151 via cif-deposit CGI script.	4339151.cif