Crystallography Open Database

Information card for entry 4348465

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Coordinates	4348465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 F4 Ir N3 O6 S2
Calculated formula	C30 H20 F4 Ir N3 O6 S2
SMILES	[Ir]123(OC(=O)c4[n]1cccc4)([n]1c(c4c2cc(F)c(S(=O)(=O)C)c4F)cccc1)[n]1c(c2c3cc(F)c(S(=O)(=O)C)c2F)cccc1
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	11.0019 ± 0.0008 Å
b	28.092 ± 0.003 Å
c	10.2244 ± 0.0009 Å
α	90°
β	113.559 ± 0.009°
γ	90°
Cell volume	2896.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232969 (current)	2019-11-23	cif/ Adding structures of 4348465 via cif-deposit CGI script.	4348465.cif