Crystallography Open Database

Information card for entry 4514443

Preview

Coordinates	4514443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54.78 H47.78 B Cl5.36 Ir N2 O6 S3
Calculated formula	C54.786 H47.786 B Cl5.358 Ir N2 O6 S3
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	13.6261 ± 0.0019 Å
b	15.4733 ± 0.0018 Å
c	16.25 ± 0.002 Å
α	71.128 ± 0.009°
β	69.144 ± 0.008°
γ	70.733 ± 0.008°
Cell volume	2938.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
219632 (current)	2019-10-28	cif/ Adding structures of 4514443 via cif-deposit CGI script.	4514443.cif