Crystallography Open Database

Information card for entry 7233664

Preview

Coordinates	7233664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 F4 Ir N7 O3 S
Calculated formula	C34 H26 F4 Ir N7 O3 S
SMILES	[Ir]123([n]4ccccc4c4cn(n[n]14)CCCS(=O)(=O)[O-])([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.N#CC
Title of publication	Highly efficient blue and deep-blue emitting zwitterionic iridium(III) complexes: synthesis, photophysics and electroluminescence
Authors of publication	Noviyan Darmawan; Cheng-Han Yang; Matteo Mauro; Roland Frohlich; Luisa De Cola; Chih-Hao Chang; Zih-Jyun Wu; Cheng-Wei Tai
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	2569 - 2582
a	22.5873 ± 0.0005 Å
b	16.4337 ± 0.0004 Å
c	8.511 ± 0.0002 Å
α	90°
β	97.541 ± 0.001°
γ	90°
Cell volume	3131.9 ± 0.13 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
218001 (current)	2019-09-05	cif/ Adding structures of 7233664 via cif-deposit CGI script.	7233664.cif