Crystallography Open Database

Information card for entry 7223322

Preview

Coordinates	7223322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H42 Cl2 F6 Ir N4 O2 P
Calculated formula	C51 H42 Cl2 F6 Ir N4 O2 P
SMILES	[Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2ccc(cc2c2[n]1ccc(c2)/C=C/c1ccccc1OC)/C=C/c1ccccc1OC.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cyclometalated iridium(iii) complexes of (aryl)ethenyl functionalized 2,2′-bipyridine: synthesis, photophysical properties and trans‒cis isomerization behavior
Authors of publication	Sinha, Soumalya; Mandal, Soumik; Gupta, Parna
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	120
Pages of publication	99529
a	18.773 ± 0.006 Å
b	13.362 ± 0.004 Å
c	20.727 ± 0.006 Å
α	90°
β	99.386 ± 0.006°
γ	90°
Cell volume	5130 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1464
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	0.914
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170445 (current)	2015-11-21	cif/ Adding structures of 7223320, 7223321, 7223322, 7223323, 7223324 via cif-deposit CGI script.	7223322.cif