Crystallography Open Database

Information card for entry 4348996

Preview

Coordinates	4348996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H46 Cl2 F6 Ir N2 O P3
Calculated formula	C59 H46 Cl2 F6 Ir N2 O P3
SMILES	[Ir]123([P](c4c(Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5)cccc4)(c1ccccc1)c1ccccc1)([n]1c(cccc1)c1c2cccc1)[n]1c(cccc1)c1c3cccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Enhancing the photoluminescence quantum yields of blue-emitting cationic iridium(iii) complexes bearing bisphosphine ligands
Authors of publication	Rota Martir, Diego; Bansal, Ashu K.; Di Mascio, Vincent; Cordes, David B.; Henwood, Adam F.; Slawin, Alexandra M. Z.; Kamer, Paul C. J.; Martínez-Sarti, Laura; Pertegás, Antonio; Bolink, Henk J.; Samuel, Ifor D. W.; Zysman-Colman, Eli
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	218
a	11.74 ± 0.003 Å
b	14.327 ± 0.004 Å
c	30.631 ± 0.009 Å
α	90°
β	92.884 ± 0.007°
γ	90°
Cell volume	5146 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
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	0.209
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
233536 (current)	2019-11-23	cif/ Adding structures of 4348995, 4348996, 4348997, 4348998, 4348999, 4349000, 4349001, 4349002, 4349003 via cif-deposit CGI script.	4348996.cif