Crystallography Open Database

Information card for entry 1552563

Preview

Coordinates	1552563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H22 F6 Ir N6 P S2
Calculated formula	C36 H22 F6 Ir N6 P S2
SMILES	[Ir]123([n]4c(c5sccc25)cccc4)([n]2c(c4sccc34)cccc2)[n]2cccc3c2c2[n]1cccc2c1nc2c(nc31)cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Anticancer Cyclometalated Iridium(III) Complexes with Planar Ligands: Mitochondrial DNA Damage and Metabolism Disturbance.
Authors of publication	Cao, Jian-Jun; Zheng, Yue; Wu, Xiao-Wen; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Ji, Liang-Nian; Mao, Zong-Wan
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
Journal volume	62
Journal issue	7
Pages of publication	3311 - 3322
a	13.4535 ± 0.0008 Å
b	16.0914 ± 0.0011 Å
c	19.2715 ± 0.0011 Å
α	111.899 ± 0.002°
β	93.037 ± 0.002°
γ	111.657 ± 0.002°
Cell volume	3508.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 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	0.1033
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1552563.cif
222073	2019-11-04	cif/ Adding structures of 1552563 via cif-deposit CGI script.	1552563.cif