Crystallography Open Database

Information card for entry 4347201

Preview

Coordinates	4347201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H25 F4 Ir N4 O3 S
Calculated formula	C38 H25 F4 Ir N4 O3 S
SMILES	[Ir]123(N(S(=O)(=O)c4ccc(OC)cc4)c4c5[n]2cccc5ccc4)([n]2ccccc2c2c1cc(F)cc2F)c1c(c(F)cc(F)c1)c1[n]3cccc1
Title of publication	Design and Synthesis of Heteroleptic Cyclometalated Iridium(III) Complexes Containing Quinoline-Type Ligands that Exhibit Dual Phosphorescence.
Authors of publication	Kumar, Sarvendra; Hisamatsu, Yosuke; Tamaki, Yusuke; Ishitani, Osamu; Aoki, Shin
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	8
Pages of publication	3829 - 3843
a	10.355 ± 0.005 Å
b	11.129 ± 0.005 Å
c	16.199 ± 0.005 Å
α	85.02 ± 0.005°
β	77.98 ± 0.005°
γ	84.218 ± 0.005°
Cell volume	1812.4 ± 1.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.038
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232218 (current)	2019-11-23	cif/ Adding structures of 4347199, 4347200, 4347201 via cif-deposit CGI script.	4347201.cif