Information card for entry 4500898

Structure parameters

• Chemical name: methoxo-(4-methoxysalicylaldehyde-4-phenylthiosemicarbazonato(2-))- oxo-vanadium(V)
• Formula: C16 H16 N3 O4 S V
• Calculated formula: C16 H16 N3 O4 S V
• SMILES: [V]12(SC(Nc3ccccc3)=N[N]2=Cc2c(O1)cc(OC)cc2)(=O)OC
• Title of publication: Conformational Diversity of Thiosemicarbazonatovanadium(V) Complexes in the Solid State: From Polymorphism to Isostructurality
• Authors of publication: Rubčić, Mirta; Milić, Dalibor; Pavlović, Gordana; Cindrić, Marina
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5227
• a: 12.2897 ± 0.0005 Å
• b: 10.3757 ± 0.0004 Å
• c: 16.3811 ± 0.0009 Å
• α: 90°
• β: 125.598 ± 0.003°
• γ: 90°
• Cell volume: 1698.47 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No