Crystallography Open Database

Information card for entry 7234298

Preview

Coordinates	7234298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 Cl2 F4 Ir N5 O4
Calculated formula	C29 H20 Cl2 F4 Ir N5 O4
SMILES	c1cc(cc2c3c(nc(cc3[Ir]34(c5c(c6cc(cc[n]36)OC)c(nc(c5)F)F)([n]12)[n]1ccccc1C(=O)O4)F)F)OC.C(Cl)Cl
Title of publication	Photophysical and electroluminescence properties of bis(2',6'-difluoro-2,3'-bipyridinato-N,C4')iridium(picolinate) complexes: effect of electron-withdrawing and electron-donating group substituents at the 4' position of the pyridyl moiety of the cyclometalated ligand
Authors of publication	K. S. Bejoymohandas; Arunandan Kumar; S. Varughese; E. Varathan; V. Subramanian; M. L. P. Reddy
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7405 - 7420
a	12.069 ± 0.003 Å
b	12.029 ± 0.003 Å
c	19.562 ± 0.005 Å
α	90°
β	92.189 ± 0.004°
γ	90°
Cell volume	2837.9 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.025
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
219013 (current)	2019-10-02	cif/ Adding structures of 7234297, 7234298 via cif-deposit CGI script.	7234298.cif