Crystallography Open Database

Information card for entry 7228790

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Coordinates	7228790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H31 F4 Ir N6 O2
Calculated formula	C54 H31 F4 Ir N6 O2
SMILES	[Ir]123([n]4c(c5c1cc(F)cc5)c(c1ccc(cc1)F)nc1c4cccc1)([n]1c(c4c3cc(F)cc4)c(nc3c1cccc3)c1ccc(cc1)F)Oc1c(cccc1)c1oc(n[n]21)c1ccccc1
Title of publication	Photoluminescence and electroluminescence of deep red iridium(iii) complexes with 2,3-diphenylquinoxaline derivatives and 1,3,4-oxadiazole derivatives ligands
Authors of publication	Jing, Yi-Ming; Zheng, You-Xuan
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	59
Pages of publication	37021
a	29.928 ± 0.01 Å
b	18.643 ± 0.006 Å
c	22.998 ± 0.008 Å
α	90°
β	135.639 ± 0.005°
γ	90°
Cell volume	8972 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0755
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
199367 (current)	2017-07-27	cif/ Adding structures of 7228790, 7228791 via cif-deposit CGI script.	7228790.cif