Crystallography Open Database

Information card for entry 4348463

Preview

Coordinates	4348463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.75 H45 Cl5.5 F4 Ir N3 O6 S2
Calculated formula	C50.75 H45 Cl5.5 F4 Ir N3 O6 S2
Title of publication	Sulfonyl-Substituted Heteroleptic Cyclometalated Iridium(III) Complexes as Blue Emitters for Solution-Processable Phosphorescent Organic Light-Emitting Diodes.
Authors of publication	Benjamin, Helen; Zheng, Yonghao; Batsanov, Andrei S.; Fox, Mark A.; Al-Attar, Hameed A; Monkman, Andrew P.; Bryce, Martin R.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8612 - 8627
a	16.9904 ± 0.0008 Å
b	28.4675 ± 0.0013 Å
c	11.4762 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5550.7 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232965 (current)	2019-11-23	cif/ Adding structures of 4348463 via cif-deposit CGI script.	4348463.cif