Information card for entry 7130984

Structure parameters

• Chemical name: '1,4-diazabicyclo[2.2.2]octan-1-ium 2-(4-isopropylphenyl)-2-oxoethanedithioate'
• Formula: C17 H24 N2 O S2
• Calculated formula: C17 H24 N2 O 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: 14.9171 ± 0.001 Å
• b: 11.5193 ± 0.001 Å
• c: 10.7037 ± 0.0008 Å
• α: 90°
• β: 98.827 ± 0.007°
• γ: 90°
• Cell volume: 1817.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No