Information card for entry 4307537

Structure parameters

• Chemical name: [8-(2'-oxyphenyl)-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: C20 H21 N3 O3 S Zn
• Calculated formula: C20 H21 N3 O3 S Zn
• 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: 5.041 ± 0.001 Å
• b: 8.841 ± 0.002 Å
• c: 23.718 ± 0.005 Å
• α: 87.17 ± 0.03°
• β: 86.79 ± 0.03°
• γ: 79.57 ± 0.03°
• Cell volume: 1037.1 ± 0.4 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: 0.1257
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No