Information card for entry 4504152

Structure parameters

• Formula: C13 H11 Br2 N O3 S2
• Calculated formula: C13 H11 Br2 N O3 S2
• 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: 9.1964 ± 0.0007 Å
• b: 9.4261 ± 0.0008 Å
• c: 9.7147 ± 0.0008 Å
• α: 72.006 ± 0.002°
• β: 81.908 ± 0.001°
• γ: 86.912 ± 0.002°
• Cell volume: 792.92 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No