Crystallography Open Database

Information card for entry 7233113

Preview

Coordinates	7233113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 F4 Ir N4 O2
Calculated formula	C25 H17 F4 Ir N4 O2
SMILES	[Ir]123([n]4ccccc4c4c2cc(F)nc4F)([n]2c(cccc2)c2c3cc(F)nc2F)[O]=C(C)C=C(O1)C
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	7.6661 ± 0.0001 Å
b	18.1556 ± 0.0003 Å
c	16.2735 ± 0.0003 Å
α	90°
β	99.199 ± 0.001°
γ	90°
Cell volume	2235.86 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0296
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
217023 (current)	2019-07-15	cif/ Adding structures of 7233113 via cif-deposit CGI script.	7233113.cif