Crystallography Open Database

Information card for entry 7228533

Preview

Coordinates	7228533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 F6 Ir N4 P S2
Calculated formula	C28 H20 F6 Ir N4 P S2
SMILES	[Ir]123([n]4c(cccc4)c4c2cccc4)([n]2c(cccc2)c2c3cccc2)[n]2c(scc2)c2scc[n]12.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Simple design to achieve red-to-near-infrared emissive cationic Ir(iii) emitters and their use in light emitting electrochemical cells
Authors of publication	Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Momblona, Cristina; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.; Zysman-Colman, Eli
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	51
Pages of publication	31833
a	10.8949 ± 0.0011 Å
b	15.8728 ± 0.0015 Å
c	33.006 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5707.8 ± 1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198069 (current)	2017-06-22	cif/ Adding structures of 7228533, 7228534 via cif-deposit CGI script.	7228533.cif