Information card for entry 4307535

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]oxovanadium(IV)
• Formula: C25 H21 N5 O3 S V
• Calculated formula: C25 H21 N5 O3 S V
• SMILES: [V]123(OC(=CC(=[N]2N=C(SC)[N]3=Cc2c(O1)ccc(N=Nc1ccccc1)c2)C)c1ccccc1)=O
• 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: 9.099 ± 0.002 Å
• b: 14.423 ± 0.003 Å
• c: 18.446 ± 0.004 Å
• α: 90°
• β: 92.03 ± 0.03°
• γ: 90°
• Cell volume: 2419.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No