Information card for entry 2015069

Structure parameters

• Chemical name: (Z)-5-(4-methylbenzylidenene)-2-thioxothiazolidin-4-one
• Formula: C11 H9 N O S2
• Calculated formula: C11 H9 N O S2
• SMILES: S1C(C(=O)NC1=S)=Cc1ccc(cc1)C
• 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: 4.9428 ± 0.0001 Å
• b: 20.0473 ± 0.0008 Å
• c: 10.7834 ± 0.0004 Å
• α: 90°
• β: 90.753 ± 0.002°
• γ: 90°
• Cell volume: 1068.43 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes