Crystallography Open Database

Information card for entry 1543240

Preview

Coordinates	1543240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 F10 Ir N4 O4 P
Calculated formula	C36 H24 F10 Ir N4 O4 P
SMILES	[Ir]123([n]4ccc(cc4c4[n]1ccc(c4)C(=O)OC)C(=O)OC)([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	9.5479 ± 0.0005 Å
b	30.4524 ± 0.0013 Å
c	12.3038 ± 0.0005 Å
α	90°
β	95.045 ± 0.004°
γ	90°
Cell volume	3563.6 ± 0.3 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	0.0601
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
182485 (current)	2016-05-04	cif/ Adding structures of 1543240 via cif-deposit CGI script.	1543240.cif