Crystallography Open Database

Information card for entry 7708579

Preview

Coordinates	7708579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H24 Cl I Ir N3 O
Calculated formula	C39 H24 Cl I Ir N3 O
SMILES	[Ir]123(Oc4c5c(ccc[n]15)c(Cl)cc4I)([n]1c(c4c3cccc4)ccc3ccccc13)[n]1c3ccccc3ccc1c1ccccc21
Title of publication	Synthesis and biological evaluation of mixed-ligands cyclometalated iridium(III)-quinoline complexes
Authors of publication	Yang, Yan; Wang, Cheng-Ming; Pan, Feng-Hua; Qin, Qi-Pin; Xie, Qiu-Ji; Chen, Qing; Liang, Hong
Journal of publication	Dalton Transactions
Year of publication	2021
a	18.4197 ± 0.0004 Å
b	18.4197 ± 0.0004 Å
c	36.1009 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	12248.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1426
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.2063
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
270037 (current)	2021-10-20	cif/ Adding structures of 7708579, 7708580 via cif-deposit CGI script.	7708579.cif