Information card for entry 7130980

Structure parameters

• Chemical name: '(3,6-diphenylthieno[3,4-b]thiophene-2,4-diyl)bis(phenylmethanone)'
• Formula: C32 H20 O2 S2
• Calculated formula: C32 H20 O2 S2
• SMILES: s1c2c(c(c3ccccc3)c1C(=O)c1ccccc1)c(sc2c1ccccc1)C(=O)c1ccccc1
• 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: 12.0865 ± 0.0006 Å
• b: 12.4636 ± 0.0006 Å
• c: 17.3007 ± 0.0008 Å
• α: 90°
• β: 104.435 ± 0.005°
• γ: 90°
• Cell volume: 2523.9 ± 0.2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No