Information card for entry 2216399

Structure parameters

• Chemical name: (2<i>Z</i>)-2-Methylsulfanyl-1,4-di-2-thienylbut-2-ene-1,4-dione
• Formula: C13 H10 O2 S3
• Calculated formula: C13 H10 O2 S3
• SMILES: C(=C\C(=O)c1cccs1)(C(=O)c1cccs1)\SC
• Title of publication: (2<i>Z</i>)-2-Methylsulfanyl-1,4-di-2-thienylbut-2-ene-1,4-dione
• Authors of publication: Chen, Ai-Hua; Wu, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4810 - o4810
• a: 9.7994 ± 0.0014 Å
• b: 27.571 ± 0.004 Å
• c: 10.8814 ± 0.0016 Å
• α: 90°
• β: 113.816 ± 0.002°
• γ: 90°
• Cell volume: 2689.6 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes