Information card for entry 2243530

Structure parameters

• Chemical name: (3<i>E</i>,3'<i>E</i>)-3,3'-[(2-Sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(4-hydroxypent-3-en-2-one)
• Formula: C13 H14 O4 S5
• Calculated formula: C13 H14 O4 S5
• SMILES: S=C1SC(SC(=C(\O)C)\C(=O)C)=C(SC(=C(\O)C)\C(=O)C)S1
• Title of publication: Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3'-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione)
• Authors of publication: Cordero Giménez, Keysha T.; Soto Díaz, Victoria Y.; González Espiet, Jean C.; Levín Flores, Alexis; Bas Concepción, Jesbaniris; Rivera Cruz, Kevin E.; Rodríguez Ayala, Dara L.; Piñero Cruz, Dalice M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1427 - 1432
• a: 7.1843 ± 0.0001 Å
• b: 9.9198 ± 0.0001 Å
• c: 12.523 ± 0.0002 Å
• α: 84.319 ± 0.001°
• β: 83.574 ± 0.001°
• γ: 69.151 ± 0.001°
• Cell volume: 827.11 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes