Crystallography Open Database

Information card for entry 7233112

Preview

Coordinates	7233112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H16 Cl2 F4 Ir N5 O2
Calculated formula	C27 H16 Cl2 F4 Ir N5 O2
SMILES	[Ir]123([n]4ccccc4c4c(nc(F)cc24)F)([n]2ccccc2c2c(nc(F)cc32)F)[n]2ccccc2C(=O)O1.C(Cl)Cl
Title of publication	Highly efficient blue phosphorescent and electroluminescent Ir(III) compounds
Authors of publication	Youngjin Kang; Yi-Lu Chang; Jia-Sheng Lu; Soo-Byung Ko; Yingli Rao; Maria Varlan; Zheng-Hong Luc; Suning Wang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	441 - 450
a	34.9751 ± 0.0013 Å
b	9.6151 ± 0.0003 Å
c	15.9638 ± 0.0006 Å
α	90°
β	109.068 ± 0.002°
γ	90°
Cell volume	5073.9 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
217022 (current)	2019-07-15	cif/ Adding structures of 7233112 via cif-deposit CGI script.	7233112.cif