Information card for entry 4307536

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]copper(II)
• Formula: C19 H17 Cu N3 O2 S
• Calculated formula: C19 H17 Cu N3 O2 S
• SMILES: [Cu]123[N](C(=N[N]3=C(C=C(O1)c1ccccc1)C)SC)=Cc1c(O2)cccc1
• 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: 9.312 ± 0.003 Å
• b: 18.545 ± 0.017 Å
• c: 20.892 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3608 ± 4 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: 0.0376
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No