Information card for entry 2219399

Structure parameters

• Chemical name: (E,E)-1,5-Di-2-thienylpenta-1,4-dien-3-one
• Formula: C13 H10 O S2
• Calculated formula: C13 H10 O S2
• SMILES: s1c(/C=C/C(=O)/C=C/c2sccc2)ccc1
• Title of publication: (<i>E</i>,<i>E</i>)-1,5-Di-2-thienylpenta-1,4-dien-3-one
• Authors of publication: Murugavel, S.; Ganesh, G.; SubbiahPandi, A.; Murugan, Ramalingam; SrimanNarayanan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1807
• a: 12.1141 ± 0.0004 Å
• b: 7.4449 ± 0.0003 Å
• c: 27.246 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2457.27 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes