Crystallography Open Database

Information card for entry 4514444

Preview

Coordinates	4514444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H49 B Cl3 Ir N2 O6 S2
Calculated formula	C56 H49 B Cl3 Ir N2 O6 S2
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1ccc4ccccc4c1c1cc4S(=O)(=O)c5ccccc5S(=O)(=O)c4cc21)[n]1c(c2c3cccc2)ccc(c1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClC(Cl)Cl
Title of publication	Highly Efficient Deep-Red Organic Light-Emitting Devices Based on Asymmetric Iridium(III) Complexes with the Thianthrene 5,5,10,10-Tetraoxide Moiety.
Authors of publication	Sun, Yuanhui; Yang, Xiaolong; Feng, Zhao; Liu, Boao; Zhong, Daokun; Zhang, Junjie; Zhou, Guijiang; Wu, Zhaoxin
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	29
Pages of publication	26152 - 26164
a	17.1954 ± 0.0005 Å
b	11.6728 ± 0.0003 Å
c	25.8504 ± 0.0009 Å
α	90°
β	96.112 ± 0.003°
γ	90°
Cell volume	5159.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	8
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	0.1154
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
219633 (current)	2019-10-28	cif/ Adding structures of 4514444 via cif-deposit CGI script.	4514444.cif