Crystallography Open Database

Information card for entry 7112022

7112021 << 7112022 >> 7112023

Preview

Coordinates	7112022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H31 Ir N2 O5 S
Calculated formula	C39 H31 Ir N2 O5 S
SMILES	[Ir]123([n]4ccccc4c4c2cc(cc4)S(=O)(=O)c2ccccc2)([n]2ccccc2c2ccc(cc12)Oc1ccccc1)[O]=C(C)C=C(C)O3
Title of publication	Trifunctional IrIII ppy-type asymmetric phosphorescent emitters with ambipolar features for highly efficient electroluminescent devices
Authors of publication	Xianbin Xu; Xiaolong Yang; Jingshuang Dang; Guijiang Zhou; Yong Wu; Hua Li; Wai-Yeung Wong
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2473
a	9.669 ± 0.002 Å
b	12.029 ± 0.003 Å
c	14.928 ± 0.004 Å
α	81.042 ± 0.004°
β	89.413 ± 0.005°
γ	89.088 ± 0.004°
Cell volume	1714.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1436
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.2355
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112022.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112022.cif
103349	2014-03-03	cif/ Adding structures of 7112022 via cif-deposit CGI script.	7112022.cif