Information card for entry 2015458

Structure parameters

• Chemical name: (Z)-5-(4-fluorobenzylidene)-2-thioxothaolidin-2-one
• Formula: C10 H6 F N O S2
• Calculated formula: C10 H6 F N O S2
• SMILES: S1C(C(=O)NC1=S)=Cc1ccc(F)cc1
• Title of publication: Three substituted (<i>Z</i>)-5-benzylidene-2-thioxothiazolidin-4-ones: hydrogen-bonded dimers that can be effectively isolated or linked into chains either by aromatic π‒π stacking interactions or by dipolar carbonyl‒carbonyl interactions
• Authors of publication: Delgado, Paula; Quiroga, Jairo; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o382 - o385
• a: 4.9173 ± 0.0002 Å
• b: 19.8906 ± 0.001 Å
• c: 10.4976 ± 0.0006 Å
• α: 90°
• β: 92.929 ± 0.003°
• γ: 90°
• Cell volume: 1025.41 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1524
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes