Information card for entry 7130982

Structure parameters

• Chemical name: '4,4'-(2,4-bis(4-cyanobenzoyl)thieno[3,4-b]thiophene-3,6-diyl)dibenzonitrile deuterated chloroform solvate'
• Formula: C37 H16 Cl3 D N4 O2 S2
• Calculated formula: C37 H17 Cl3 N4 O2 S2
• 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: 11.4125 ± 0.0009 Å
• b: 12.1675 ± 0.0008 Å
• c: 12.9619 ± 0.001 Å
• α: 77.294 ± 0.006°
• β: 83.42 ± 0.007°
• γ: 74.234 ± 0.006°
• Cell volume: 1686.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No