Information card for entry 2234064

Structure parameters

• Chemical name: 1,4-Bis(thiophen-2-yl)butane-1,4-dione
• Formula: C12 H10 O2 S2
• Calculated formula: C12 H10 O2 S2
• SMILES: O=C(c1cccs1)CCC(=O)c1cccs1
• Title of publication: 1,4-Bis(thiophen-2-yl)butane-1,4-dione
• Authors of publication: Guo, Wei-Ting; Miao, Zhi-Min; Wang, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o689 - o690
• a: 5.6345 ± 0.0003 Å
• b: 6.2244 ± 0.0003 Å
• c: 16.3779 ± 0.0009 Å
• α: 90°
• β: 92.902 ± 0.004°
• γ: 90°
• Cell volume: 573.66 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes