Crystallography Open Database

Information card for entry 1557718

Preview

Coordinates	1557718.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ACC_68_150K
Formula	C28 H26 F6 Ir N2 P
Calculated formula	C28 H26 F6 Ir N2 P
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Ir]13456(c3cccc4c3c3c(cc4)ccc[n]13)[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	15.8944 ± 0.0004 Å
b	10.8142 ± 0.0002 Å
c	15.7843 ± 0.0004 Å
α	90°
β	111.606 ± 0.002°
γ	90°
Cell volume	2522.46 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
249977 (current)	2020-04-03	cif/ Adding structures of 1557718 via cif-deposit CGI script.	1557718.cif