Crystallography Open Database

Information card for entry 1570926

Preview

Coordinates	1570926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl2 N4 Pd S
Calculated formula	C21 H20 Cl2 N4 Pd S
SMILES	[Pd]1(Cl)(Cl)[N]2=C(n3[n]1c(cc3c1ccccc1)c1ccccc1)SCCC2.N#CC
Title of publication	Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines
Authors of publication	Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.
Journal of publication	Pharmaceutics
Year of publication	2023
Journal volume	15
Pages of publication	696
a	9.498 ± 0.003 Å
b	11.092 ± 0.004 Å
c	11.502 ± 0.004 Å
α	66.569 ± 0.013°
β	77.15 ± 0.013°
γ	74.427 ± 0.013°
Cell volume	1061.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0525
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
289705 (current)	2024-02-05	cif/ Adding structures of 1570926 via cif-deposit CGI script.	1570926.cif