Information card for entry 2015070

Structure parameters

• Chemical name: (Z)-2-thioxo-5-(4-trifluoromethylbenzylidenene)thiazolidin-4-one
• Formula: C11 H6 F3 N O S2
• Calculated formula: C11 H6 F3 N O S2
• SMILES: S1C(C(=O)NC1=S)=Cc1ccc(cc1)C(F)(F)F
• Title of publication: Supramolecular structures of four (<i>Z</i>)-5-arylmethylene-2-thioxothiazolidin-4-ones: hydrogen-bonded dimers, chains of rings and sheets
• Authors of publication: Delgado, Paula; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o477 - o482
• a: 5.2859 ± 0.0002 Å
• b: 6.2263 ± 0.0003 Å
• c: 17.1885 ± 0.0008 Å
• α: 91.753 ± 0.002°
• β: 95.326 ± 0.003°
• γ: 90.129 ± 0.003°
• Cell volume: 562.99 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes