Information card for entry 7132355

Structure parameters

• Formula: C44 H55 Al N2 S
• Calculated formula: C44 H55 Al N2 S
• 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: 10.5463 ± 0.0004 Å
• b: 22.1504 ± 0.001 Å
• c: 17.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3986.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2744
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No