Crystallography Open Database

Information card for entry 1557716

Preview

Coordinates	1557716.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ACC_74_150K
Formula	C30 H27 Cl F6 Ir N2 P
Calculated formula	C30 H27 Cl F6 Ir N2 P
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Ir]13456(c3ccccc3c3cc(c4ccccc4[n]13)Cl)[n]1c(C2)cccc1)C)C)C.[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	29.0834 ± 0.001 Å
b	11.8532 ± 0.0003 Å
c	17.8688 ± 0.0006 Å
α	90°
β	115.95 ± 0.0015°
γ	90°
Cell volume	5538.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
249975 (current)	2020-04-03	cif/ Adding structures of 1557716 via cif-deposit CGI script.	1557716.cif