Crystallography Open Database

Information card for entry 4517154

Preview

Coordinates	4517154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H102 Au Cl O4 P6 Pt2
Calculated formula	C96 H78 Au Cl O4 P6 Pt2
SMILES	[Pt]1([P](C[P]([Au]2)(C[P]([Pt]([P](C[P]2(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccccc1)C#Cc1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccccc1)C#Cc1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Enhancing Phosphorescence through Rigidifying the Conformation to Achieve High-Efficiency OLEDs by Modified PEDOT.
Authors of publication	Xiao, Hui; Zhang, Xu; Wang, Jin-Yun; Zhang, Li-Yi; Zhang, Qian-Chong; Chen, Zhong-Ning
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
a	13.1861 ± 0.0009 Å
b	20.9038 ± 0.0013 Å
c	18.7818 ± 0.0011 Å
α	90°
β	94.562 ± 0.005°
γ	90°
Cell volume	5160.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0907
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
244786 (current)	2019-11-29	cif/ Adding structures of 4517154 via cif-deposit CGI script.	4517154.cif