Crystallography Open Database

Information card for entry 1568400

Preview

Coordinates	1568400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H17 Cl2 N3 O Pd S
Calculated formula	C11 H17 Cl2 N3 O Pd S
SMILES	c1ccc2NC3=[N]([Pd]([n]2c1)(Cl)Cl)CCCS3.C(C)O
Title of publication	Synthesis, Characterization and Antiproliferative Evaluation of Pt(II) and Pd(II) Complexes with a Thiazine-Pyridine Derivative Ligand
Authors of publication	Silvia Gutiérrez-Tarriño; Javier Espino; Francisco Luna-Giles; Ana B. Rodríguez; Jos'e A. Pariente; Emilio Viñuelas-Zahínos
Journal of publication	Pharmaceuticals
Year of publication	2021
Journal volume	14
Pages of publication	395
a	12.6048 ± 0.0004 Å
b	9.0445 ± 0.0003 Å
c	13.8167 ± 0.0005 Å
α	90°
β	109.575 ± 0.002°
γ	90°
Cell volume	1484.12 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0376
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
296814 (current)	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	1568400.cif
280920	2023-02-15	cif/ Adding structures of 1568400 via cif-deposit CGI script.	1568400.cif