Information card for entry 2236878

Structure parameters

• Common name: 2,5-dihexyl-thiophene 1,1-dioxide
• Chemical name: 2,5-Dihexylthiophene 1,1-dioxide
• Formula: C16 H28 O2 S
• Calculated formula: C16 H28 O2 S
• SMILES: S1(=O)(=O)C(=CC=C1CCCCCC)CCCCCC
• Title of publication: 2,5-Dihexylthiophene 1,1-dioxide
• Authors of publication: Van Tonder, Johannes; Gohain, Mukut; Loganathan, Nagarajan; Bezuidenhoudt, Barend C. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3437
• a: 5.8249 ± 0.0011 Å
• b: 11.248 ± 0.002 Å
• c: 27.207 ± 0.006 Å
• α: 90°
• β: 91.77 ± 0.008°
• γ: 90°
• Cell volume: 1781.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes