Information card for entry 2231539

Structure parameters

• Chemical name: (1<i>E</i>,4<i>E</i>)-1,5-Bis(thiophen-3-yl)penta-1,4-dien-3-one
• Formula: C13 H10 O S2
• Calculated formula: C13 H10 O S2
• SMILES: s1cc(/C=C/C(=O)/C=C/c2cscc2)cc1
• Title of publication: (1<i>E</i>,4<i>E</i>)-1,5-Bis(thiophen-3-yl)penta-1,4-dien-3-one
• Authors of publication: Shalini, S.; Girija, C. R.; Jotani, Mukesh M.; Rajashekhar, B.; Rao, Nageswar; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2354
• a: 11.8908 ± 0.0003 Å
• b: 7.1807 ± 0.0001 Å
• c: 28.3004 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2416.41 ± 0.09 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: 0.0544
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes