Information card for entry 4504154

Structure parameters

• Formula: C11 H9 N O2 S2
• Calculated formula: C11 H9 N O2 S2
• SMILES: S1C(C(=O)NC1=S)=Cc1ccc(OC)cc1
• Title of publication: The Influence of 5-Substituents on the Supramolecular Structures of Rhodanine Derivatives
• Authors of publication: Barreiro, Elena; Casas, José S.; Couce, María D.; Sánchez, Agustín; Sordo, José; Varela, José M.; Vázquez-López, Ezequiel M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 1964
• a: 5.1827 ± 0.0007 Å
• b: 10.5154 ± 0.0016 Å
• c: 20.731 ± 0.003 Å
• α: 90°
• β: 92.494 ± 0.003°
• γ: 90°
• Cell volume: 1128.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1236
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No