Information card for entry 7130981

Structure parameters

• Chemical name: 'dimethyl 4,4'-(2,4-bis(4-(methoxycarbonyl)benzoyl)thieno[3,4-b] thiophene-3,6-diyl)dibenzoate'
• Formula: C40 H28 O10 S2
• Calculated formula: C40 H28 O10 S2
• SMILES: s1c(c2ccc(C(=O)OC)cc2)c2sc(c(c3ccc(cc3)C(=O)OC)c2c1C(=O)c1ccc(cc1)C(=O)OC)C(=O)c1ccc(cc1)C(=O)OC
• Title of publication: Direct access to thieno[3,4-b]thiophenes via elemental sulfur-promoted sulfurative tetramerization of acetophenones
• Authors of publication: Nguyen, Thanh Binh; Retailleau, Pascal
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 19.7293 ± 0.0014 Å
• b: 14.6779 ± 0.0004 Å
• c: 11.7861 ± 0.0003 Å
• α: 90°
• β: 94.661 ± 0.007°
• γ: 90°
• Cell volume: 3401.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1313
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No