Information card for entry 2015294

Structure parameters

• Chemical name: racemic cis-(2,2'-bipyridyl-κ^2^N,N')oxo(pentane-2,4-dionato- κ^2^O,O')(thiocyanato-κN)vanadium(IV)
• Formula: C16 H15 N3 O3 S V
• Calculated formula: C16 H15 N3 O3 S V
• SMILES: [V]12([n]3c(cccc3)c3[n]1cccc3)(OC(=CC(C)=[O]2)C)(N=C=S)=O
• Title of publication: Hydrogen-bonded sheets in racemic <i>cis</i>-(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')oxo(pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')(thiocyanato-κ<i>N</i>)vanadium(IV)
• Authors of publication: Kavitha, Savaridasson Jose; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m177 - m179
• a: 15.0522 ± 0.001 Å
• b: 29.721 ± 0.002 Å
• c: 15.3753 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6878.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No