Information card for entry 2211889

Structure parameters

• Chemical name: 5-Phenyl-1-(2-thienyl)penta-2,4-dien-1-one
• Formula: C15 H12 O S
• Calculated formula: C15 H12 O S
• SMILES: s1c(C(=O)/C=C/C=C/c2ccccc2)ccc1
• Title of publication: 5-Phenyl-1-(2-thienyl)penta-2,4-dien-1-one
• Authors of publication: Yathirajan, H. S.; Bindya, S.; Mithun, A.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o61 - o62
• a: 15.5571 ± 0.0012 Å
• b: 10.2136 ± 0.0007 Å
• c: 15.8883 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2524.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes