Crystallography Open Database

Information card for entry 1543241

Preview

Coordinates	1543241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H18 F12 Ir N4 P
Calculated formula	C32 H18 F12 Ir N4 P
SMILES	[Ir]123([n]4ccc(F)cc4c4[n]1ccc(F)c4)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands
Authors of publication	Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	13
Pages of publication	7284
a	9.9615 ± 0.0005 Å
b	24.4176 ± 0.0008 Å
c	14.2131 ± 0.0006 Å
α	90°
β	97.634 ± 0.005°
γ	90°
Cell volume	3426.5 ± 0.3 Å³
Cell temperature	295 ± 0.2 K
Ambient diffraction temperature	295 ± 0.2 K
Number of distinct elements	6
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	0.0907
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
182486 (current)	2016-05-04	cif/ Adding structures of 1543241 via cif-deposit CGI script.	1543241.cif