Information card for entry 2231401

Structure parameters

• Chemical name: 1,1'-(2,5-Dimethylthiophene-3,4-diyl)diethanone
• Formula: C10 H12 O2 S
• Calculated formula: C10 H12 O2 S
• SMILES: c1(c(c(c(C)s1)C(=O)C)C(=O)C)C
• Title of publication: 1,1'-(2,5-Dimethylthiophene-3,4-diyl)diethanone
• Authors of publication: Li, Chengpeng; Qi, Qiaozheng; Wang, Sheng; Ding, Guohua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2219
• a: 12.142 ± 0.002 Å
• b: 12.129 ± 0.002 Å
• c: 27.446 ± 0.006 Å
• α: 90°
• β: 99.387 ± 0.002°
• γ: 90°
• Cell volume: 3987.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes