Crystallography Open Database

Information card for entry 1543242

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Coordinates	1543242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H24 Cl2 F6 Ir N6 P
Calculated formula	C35 H24 Cl2 F6 Ir N6 P
SMILES	[Ir]123([n]4c(cc(cc4)C#N)c4[n]1ccc(c4)C#N)([n]1c(cccc1)c1ccccc31)[n]1c(cccc1)c1ccccc21.[P](F)(F)(F)(F)(F)[F-].ClCCl
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	12.246 ± 0.0007 Å
b	13.3943 ± 0.0009 Å
c	22.4079 ± 0.0012 Å
α	90°
β	105.858 ± 0.006°
γ	90°
Cell volume	3535.6 ± 0.4 Å³
Cell temperature	295 ± 0.2 K
Ambient diffraction temperature	295 ± 0.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
182487 (current)	2016-05-04	cif/ Adding structures of 1543242 via cif-deposit CGI script.	1543242.cif