Crystallography Open Database

Information card for entry 7226016

Preview

Coordinates	7226016.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	monoaqua-bis(N-(2-Methyl-2H‒tetrazol-5-yl-kN4)-N-(1,1-dioxo-1,2-benzisothiazol-3-yl-kN)azanido)copper(II) monohydrate
Formula	C18 H18 Cu N12 O6 S2
Calculated formula	C18 H18 Cu N12 O6 S2
SMILES	[Cu]12([OH2])([n]3nn(nc3N=C3N2S(=O)(=O)c2c3cccc2)C)N2S(=O)(=O)c3c(C2=Nc2[n]1nn(n2)C)cccc3.O
Title of publication	Exploring saccharinate-tetrazoles as selective Cu (II) ligands: structure, magnetic properties and cytotoxicity of copper (II) complexes based on 5-(3-aminosaccharyl)-tetrazoles
Authors of publication	Ismael, Amin Lopes; Henriques, Marta Sofia da Costa; Marques, Cátia Filipa Sousa; Rodrigues, Maria João; Barreira, Luísa Afonso; Paixão, José António; Fausto, Rui; Lurdes S Cristiano, Maria
Journal of publication	RSC Adv.
Year of publication	2016
a	8.4669 ± 0.0003 Å
b	11.3079 ± 0.0004 Å
c	12.7311 ± 0.0004 Å
α	97.439 ± 0.002°
β	98.638 ± 0.002°
γ	91.496 ± 0.002°
Cell volume	1193.65 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0408
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
184641 (current)	2016-07-23	cif/ Adding structures of 7226016 via cif-deposit CGI script.	7226016.cif