Information card for entry 7132354

Structure parameters

• Formula: C35.5 H50.6 Al N2 O S
• Calculated formula: C34 H47 Al N2 O S
• SMILES: [Al]12(SC=CC=C2OC)[N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Ring-Expansion and Desulfurisation of Thiophenes with an Aluminium(I) Reagent
• Authors of publication: McMullen, Jacob; White, Andrew J. P.; Crimmin, Mark Richard
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 27.9297 ± 0.001 Å
• b: 12.439 ± 0.0004 Å
• c: 41.634 ± 0.002 Å
• α: 90°
• β: 104.717 ± 0.005°
• γ: 90°
• Cell volume: 13989.8 ± 1 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No