Information card for entry 2015144

Structure parameters

• Chemical name: [Di-2-pyridyl ketone N^4^,N^4^-(butane-1,4-diyl)thiosemicarbazonato- κ^3^N,N',S]dioxovanadium(V)
• Formula: C16 H16 N5 O2 S V
• Calculated formula: C16 H16 N5 O2 S V
• SMILES: [V]12(SC(=N[N]2=C(c2[n]1cccc2)c1ncccc1)N1CCCC1)(=O)=O
• Title of publication: [Di-2-pyridyl ketone <i>N</i>^4^,<i>N</i>^4^-(butane-1,4-diyl)thiosemicarbazonato-κ^3^<i>N</i>,<i>N</i>',<i>S</i>]dioxovanadium(V)
• Authors of publication: Varughese Philip; E. Manoj; M. R. Prathapachandra Kurup; Munirathinam Nethaji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m488 - m490
• a: 11.718 ± 0.005 Å
• b: 10.794 ± 0.005 Å
• c: 13.868 ± 0.006 Å
• α: 90°
• β: 99.727 ± 0.008°
• γ: 90°
• Cell volume: 1728.9 ± 1.3 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: 0.0539
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes