Information card for entry 7226016

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 ų
• 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 Fobs: No