Crystallography Open Database

Information card for entry 7056349

Preview

Coordinates	7056349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 Cl2 N4 O Pt S
Calculated formula	C12 H20 Cl2 N4 O Pt S
SMILES	[Pt](Cl)(Cl)([S](=O)(C)C)[n]1cnn2c1nc(C)cc2CC(C)C
Title of publication	Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine by platinum(II) ion
Authors of publication	Łakomska, Iwona; babinska, magdalena; Wojtczak, Andrzej; Kozakiewicz, Anna; Sitkowski, Jerzy; Jarzecki, Andrzej A.
Journal of publication	New J. Chem.
Year of publication	2017
a	13.0528 ± 0.0004 Å
b	10.3031 ± 0.0003 Å
c	13.9763 ± 0.0004 Å
α	90°
β	99.763 ± 0.003°
γ	90°
Cell volume	1852.37 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
198067 (current)	2017-06-22	cif/ Adding structures of 7056348, 7056349, 7056350, 7056351 via cif-deposit CGI script.	7056349.cif