Information card for entry 2206802

Structure parameters

• Common name: 3,3'-dimethyl-2-thenil
• Chemical name: 1,2-Bis(3-methyl-2-thienyl)ethane-1,2-dione
• Formula: C12 H10 O2 S2
• Calculated formula: C12 H10 O2 S2
• SMILES: Cc1ccsc1C(=O)C(=O)c1sccc1C
• Title of publication: 1,2-Bis(3-methyl-2-thienyl)ethane-1,2-dione
• Authors of publication: Cantalupo, Stefanie A.; Crundwell, Guy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3079 - o3080
• a: 9.605 ± 0.003 Å
• b: 5.0901 ± 0.0016 Å
• c: 12.193 ± 0.004 Å
• α: 90°
• β: 101.37 ± 0.02°
• γ: 90°
• Cell volume: 584.4 ± 0.3 ų
• Cell temperature: 293 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: 0.086
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes