Information card for entry 2018112

Structure parameters

• Chemical name: 1-(Thiophen-3-yl)ethanone
• Formula: C6 H6 O S
• Calculated formula: C6 H6 O S
• SMILES: CC(=O)c1cscc1
• Title of publication: 1-(Thiophen-3-yl)ethanone
• Authors of publication: Rozycka-Sokolowska, Ewa; Borowski, Andrzej; Marciniak, Bernard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o209 - o211
• a: 14.592 ± 0.003 Å
• b: 5.5108 ± 0.0011 Å
• c: 15.106 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1214.7 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes