Crystallography Open Database

Information card for entry 4349002

Preview

Coordinates	4349002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 F10 Ir N2 O3 P3
Calculated formula	C84 H80 F10 Ir N2 O3 P3
SMILES	[Ir]123([P](c4c(Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5)cccc4)(c1ccccc1)c1ccccc1)([n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c2cc(F)cc1F)[n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c3cc(F)cc1F.[P](F)(F)(F)(F)(F)[F-].O(CC)CC.O(CC)CC
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	12.685 ± 0.003 Å
b	15.072 ± 0.004 Å
c	19.068 ± 0.005 Å
α	84.215 ± 0.007°
β	85.755 ± 0.008°
γ	89.94 ± 0.006°
Cell volume	3617 ± 1.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1271
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4349002.cif