Crystallography Open Database

Information card for entry 7225216

Preview

Coordinates	7225216.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ir-3c
Formula	C54 H34 F6 Ir N3 O5
Calculated formula	C54 H30 F6 Ir N3 O5
SMILES	[Ir]123([n]4c(c5c1cc(F)c(c5F)C(=O)c1ccccc1)cccc4)([n]1c(c4c2cc(F)c(c4F)C(=O)c2ccccc2)cccc1)[n]1c(c2c3cc(F)c(c2F)C(=O)c2ccccc2)cccc1.O.O
Title of publication	Novel bis- and tris-cyclometalated iridium(III) complexes bearing a benzoyl group on each fluorinated 2-phenylpyridinate ligand aimed at development of blue phosphorescent materials for OLED
Authors of publication	Okamura, Naoki; Nakamura, Taiyo; Yagi, Shigeyuki; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; Koseki, Shiro
Journal of publication	RSC Adv.
Year of publication	2016
a	19.19 ± 0.003 Å
b	10.3544 ± 0.0016 Å
c	23.935 ± 0.004 Å
α	90°
β	101.528 ± 0.0019°
γ	90°
Cell volume	4660 ± 1.3 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182903 (current)	2016-05-12	cif/ Adding structures of 7225215, 7225216 via cif-deposit CGI script.	7225216.cif