Information card for entry 1558061

Structure parameters

• Chemical name: Cp3taluminol
• Formula: C29 H49 Al
• Calculated formula: C29 H49 Al
• SMILES: [Al]12345(C(=C(C(=C1CC)CC)CC)CC)[c]1([c]2([cH]5[c]3([cH]41)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 9.335 ± 0.004 Å
• b: 16.672 ± 0.009 Å
• c: 17.185 ± 0.007 Å
• α: 90°
• β: 93.88 ± 0.03°
• γ: 90°
• Cell volume: 2668 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.104
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No