Crystallography Open Database

Information card for entry 7233646

Preview

Coordinates	7233646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H45 Ir N8 O3
Calculated formula	C49 H33 Ir N8 O3
SMILES	[Ir]123([n]4ccccc4c4n1nc(n4)C)([n]1c4ccccc4n(c4ccccc4)c1c1ccccc21)[n]1c(n(c2ccccc2)c2ccccc12)c1c3cccc1.OC.OC.OC
Title of publication	Iridium(III) complexes adopting 1,2-diphenyl-1H-benzoimidazole ligands for highly efficient organic light-emitting diodes with low efficiency roll-off and non-doped feature
Authors of publication	Hongtao Cao; Haizhu Sun; Yongming Yin; Xuemei Wen; Guogang Shan; Zhongmin Su; Ronglin Zhong; Wenfa Xie; Peng Li; Dongxia Zhu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	2150 - 2159
a	13.303 ± 0.005 Å
b	22.847 ± 0.005 Å
c	19.514 ± 0.005 Å
α	90°
β	132.756 ± 0.015°
γ	90°
Cell volume	4355 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.778
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
217975 (current)	2019-09-04	cif/ Adding structures of 7233646 via cif-deposit CGI script.	7233646.cif