Crystallography Open Database

Information card for entry 7233741

Preview

Coordinates	7233741.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(ppy)2Ir(tBuN)2CPh]
Formula	C37 H39 Ir N4
Calculated formula	C37 H39 Ir N4
SMILES	[Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
Title of publication	Substituent effect on the electroluminescence efficiency of amidinate-ligated bis(pyridylphenyl) iridium(III) complexes
Authors of publication	Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Zhaomin Hou
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	5317 - 5326
a	11.3066 ± 0.0015 Å
b	32.677 ± 0.004 Å
c	8.6138 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3182.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
218129 (current)	2019-09-10	cif/ Adding structures of 7233741 via cif-deposit CGI script.	7233741.cif