Information card for entry 7132353

Structure parameters

• Formula: C41 H55 Al N2 S
• Calculated formula: C41 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: 10.4074 ± 0.0004 Å
• b: 10.9429 ± 0.0004 Å
• c: 17.0594 ± 0.0006 Å
• α: 104.737 ± 0.003°
• β: 90.087 ± 0.003°
• γ: 97.2 ± 0.003°
• Cell volume: 1862.99 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No