Crystallography Open Database

Information card for entry 7233548

Preview

Coordinates	7233548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 Ir N3 O2
Calculated formula	C31 H24 Ir N3 O2
SMILES	C1COC2c3c(cccc3)O[Ir]34(c5c(c6cccc[n]36)cccc5)(c3c(c5cccc[n]45)cccc3)[N]1=2
Title of publication	New oxazoline- and thiazoline-containing heteroleptic iridium(III) complexes for highly-efficient phosphorescent organic light-emitting devices (PhOLEDs): colour tuning by varying the electroluminescence bandwidth
Authors of publication	Kai Chao; Kuizhan Shao; Tai Peng; Dongxia Zhu; Yue Wang; Yu Liu; Zhongmin Su; Martin R. Bryce
Journal of publication	Journal of Materials Chemistry C
Year of publication	2012
Journal volume	1
Pages of publication	6800 - 6806
a	11.734 ± 0.002 Å
b	9.6222 ± 0.0019 Å
c	22.223 ± 0.004 Å
α	90°
β	96.82 ± 0.03°
γ	90°
Cell volume	2491.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0521
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
217827 (current)	2019-08-29	cif/ Adding structures of 7233548 via cif-deposit CGI script.	7233548.cif