Crystallography Open Database

Information card for entry 7235197

Preview

Coordinates	7235197.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	k151004
Chemical name	m-Ir-(dbfmi)3
Formula	C48 H33 Ir N6 O3
Calculated formula	C48 H33 Ir N6 O3
SMILES	[Ir]123(c4ccc5c6ccccc6oc5c4N4C=1N(C=C4)C)(c1ccc4c5ccccc5oc4c1N1C=2N(C=C1)C)c1ccc2c4ccccc4oc2c1N1C=3N(C=C1)C
Title of publication	Probing photophysical properties of isomeric N-heterocyclic carbene Ir(iii) complexes and their applications to deep-blue phosphorescent organic light-emitting diodes
Authors of publication	Yang-Jin Cho; So-Yoen Kim; Jin-Hyoung Kim; Jiwon Lee; Dae Won Cho; Seungjun Yi; Ho-Jin Son; Won-Sik Han; Sang Ook Kang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2017
Journal volume	5
Pages of publication	1651 - 1659
a	13.381 ± 0.006 Å
b	13.771 ± 0.007 Å
c	15.248 ± 0.007 Å
α	105.045 ± 0.009°
β	101.432 ± 0.009°
γ	113.389 ± 0.008°
Cell volume	2342.2 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
231046 (current)	2019-11-19	cif/ Adding structures of 7235197 via cif-deposit CGI script.	7235197.cif