Crystallography Open Database

Information card for entry 7234297

Preview

Coordinates	7234297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 F4 Ir N5 O2
Calculated formula	C28 H18 F4 Ir N5 O2
SMILES	Cc1cc2c3c(nc(cc3[Ir]34(c5c(c6cc(C)cc[n]36)c(nc(c5)F)F)([n]2cc1)[n]1c(cccc1)C(=O)O4)F)F
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	16.765 ± 0.002 Å
b	15.096 ± 0.008 Å
c	20.642 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5224 ± 3 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.2141
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7234297.cif