Crystallography Open Database

Information card for entry 4039016

Preview

Coordinates	4039016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl2 N4 Pt S
Calculated formula	C21 H20 Cl2 N4 Pt S
SMILES	[Pt]1(Cl)(Cl)[N]2=C(n3c(cc(c4ccccc4)[n]13)c1ccccc1)SCCC2.C(#N)C
Title of publication	Influence of ligand lipophilicity in Pt(II) complexes on their antiproliferative and apoptotic activities in tumour cell lines
Authors of publication	Elena Fern'andez-Delgado; Samuel Estirado; Javier Espino; Emilio Viñuelas-Zahínos; Francisco Luna-Giles; Ana B. Rodríguez Moratinos; Jos'e A. Pariente
Journal of publication	Journal of Inorganic Biochemistry
Year of publication	2022
Journal volume	227
Pages of publication	111688
a	9.5617 ± 0.0007 Å
b	11.1072 ± 0.0009 Å
c	11.4558 ± 0.0009 Å
α	66.525 ± 0.003°
β	77.155 ± 0.003°
γ	74.355 ± 0.003°
Cell volume	1065.48 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0135
Residual factor for significantly intense reflections	0.0123
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.0366
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
280916 (current)	2023-02-15	cif/ Adding structures of 4039016 via cif-deposit CGI script.	4039016.cif