Crystallography Open Database

Information card for entry 1557719

Preview

Coordinates	1557719.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ACC_75_01
Formula	C27 H25 Cl3 F8 Ir N2 P
Calculated formula	C27 H25 Cl3 F8 Ir N2 P
SMILES	[c]12([c]3([c]4([c]5([c]61Cc1cccc[n]1[Ir]123456c2cc(cc(c2c2cccc[n]12)F)F)C)C)C)C.C(Cl)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.
Authors of publication	Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	8.8857 ± 0.0003 Å
b	11.9211 ± 0.0005 Å
c	14.3535 ± 0.0006 Å
α	84.168 ± 0.003°
β	86.455 ± 0.002°
γ	75.92 ± 0.002°
Cell volume	1466.03 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0475
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
249978 (current)	2020-04-03	cif/ Adding structures of 1557719 via cif-deposit CGI script.	1557719.cif