Information card for entry 1558059

Structure parameters

• Chemical name: tertbutylaluminol
• Formula: C32 H58 Al2
• Calculated formula: C32 H58 Al2
• SMILES: [C]12(=C(C(=C([Al]1(C(C)(C)C)[C]1(=C(C(=C([Al]21C(C)(C)C)CC)CC)CC)CC)CC)CC)CC)CC
• Title of publication: Ring expansion of alumoles with organic azides: selective formation of six-membered aluminum-nitrogen heterocycles.
• Authors of publication: Drescher, Regina; Lin, Shujuan; Hofmann, Alexander; Lenczyk, Carsten; Kachel, Stephanie; Krummenacher, Ivo; Lin, Zhenyang; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 5559 - 5564
• a: 8.755 ± 0.004 Å
• b: 15.965 ± 0.005 Å
• c: 11.067 ± 0.005 Å
• α: 90°
• β: 96.64 ± 0.02°
• γ: 90°
• Cell volume: 1536.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No