Crystallography Open Database

Information card for entry 7233547

Preview

Coordinates	7233547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 Ir N3 O S
Calculated formula	C31 H24 Ir N3 O S
SMILES	[Ir]123(c4c(c5[n]3cccc5)cccc4)(c3c(cccc3)c3[n]1cccc3)Oc1c(cccc1)C1SCC[N]2=1
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	12.122 ± 0.001 Å
b	9.792 ± 0.0008 Å
c	21.821 ± 0.0019 Å
α	90°
β	95.521 ± 0.001°
γ	90°
Cell volume	2578.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0486
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217826 (current)	2019-08-29	cif/ Adding structures of 7233547 via cif-deposit CGI script.	7233547.cif