Crystallography Open Database

Information card for entry 7708580

Preview

Coordinates	7708580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H24 Br2 Ir N3 O
Calculated formula	C39 H24 Br2 Ir N3 O
SMILES	[Ir]123(Oc4c(Br)cc(Br)c5ccc[n]1c45)([n]1c4ccccc4ccc1c1c2cccc1)[n]1c(c2c3cccc2)ccc2ccccc12
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	18.1807 ± 0.0005 Å
b	18.1807 ± 0.0005 Å
c	36.8214 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	12170.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7708580.cif