Information card for entry 4504156

Structure parameters

• Formula: C9 H11 N O S2
• Calculated formula: C9 H11 N O S2
• SMILES: S1C(=S)NC(=O)C1=C1CCCCC1
• 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: 19.299 ± 0.002 Å
• b: 5.2501 ± 0.0006 Å
• c: 19.85 ± 0.002 Å
• α: 90°
• β: 92.381 ± 0.002°
• γ: 90°
• Cell volume: 2009.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No