Crystallography Open Database

Information card for entry 1557795

Preview

Coordinates	1557795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 F Ir N3 O
Calculated formula	C31 H21 F Ir N3 O
SMILES	[Ir]123(Oc4c5[n]1cccc5c(F)cc4)([n]1ccccc1c1ccccc21)[n]1c(c2c3cccc2)cccc1
Title of publication	Highly cytotoxic, cyclometalated iridium(iii)-5-fluoro-8-quinolinol complexes as cancer cell mitochondriotropic agents
Authors of publication	Qin, Li-Qin; Zou, Bi-Qun; Qin, Qi-Pin; Wang, Zhen-Feng; Yang, Lin; Tan, Ming-Xiong; Liang, Chun-Jie; Liang, Hong
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	19
Pages of publication	7832 - 7837
a	11.4485 ± 0.0007 Å
b	9.3218 ± 0.0006 Å
c	23.3115 ± 0.0014 Å
α	90°
β	92.268 ± 0.002°
γ	90°
Cell volume	2485.9 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
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	0.0434
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
257764 (current)	2020-10-06	cif/ Updating files of 1557795, 1557796, 1557797, 1557798 Original log message: Adding full bibliography for 1557795--1557798.cif.	1557795.cif
252861	2020-06-05	cif/ Updating files of 1557795, 1557796, 1557797, 1557798 Original log message: Adding full bibliography for 1557795--1557798.cif.	1557795.cif
250763	2020-04-15	cif/ Adding structures of 1557795, 1557796, 1557797, 1557798 via cif-deposit CGI script.	1557795.cif