Information card for entry 4307539

Structure parameters

• Chemical name: [8-(2'-oxy-5'-phenylazo-phenyl)-3-methyl-1-phenyl-6-thiomethyl-1-one-4,5,7- triazaocta-1,3,5,7-tetraenato(-)-2'-olato(-)O,O',N4N7]zinc(II)
• Formula: C26 H25 N5 O3 S Zn
• Calculated formula: C26 H25 N5 O3 S Zn
• SMILES: [Zn]123(OC(=CC(=[N]2N=C(SC)[N]3=Cc2c(O1)ccc(N=Nc1ccccc1)c2)C)c1ccccc1)[OH]C
• Title of publication: Structural, Spectral, Electric-Field-Induced Second Harmonic, and Theoretical Study of Ni(II), Cu(II), Zn(II), and VO(II) Complexes with [N2O2] Unsymmetrical Schiff Bases of S-Methylisothiosemicarbazide Derivatives
• Authors of publication: Julieta Gradinaru; Alessandra Forni; Vadim Druta; Francesca Tessore; Sandro Zecchin; Silvio Quici; Nicolae Garbalau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 884 - 895
• a: 24.95 ± 0.03 Å
• b: 7.615 ± 0.003 Å
• c: 26.77 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5086 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No