Information card for entry 7154635

Structure parameters

• Formula: C11 H4 O3 S2
• Calculated formula: C11 H4 O3 S2
• SMILES: s1c(cc2C(=O)c3c(sc(C=O)c3)c12)C=O
• Title of publication: A versatile and efficient synthesis of bithiophene-based dicarboxaldehydes from a common synthon.
• Authors of publication: Bhuwalka, Achala; Mike, Jared F.; Intemann, Jeremy J.; Ellern, Arkady; Jeffries-El, Malika
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 36
• Pages of publication: 9462 - 9470
• a: 3.7349 ± 0.001 Å
• b: 10.508 ± 0.003 Å
• c: 12.512 ± 0.003 Å
• α: 90°
• β: 96.366 ± 0.004°
• γ: 90°
• Cell volume: 488 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No