Information card for entry 1558060

Structure parameters

• Chemical name: DMAP_koordiniert
• Formula: C36 H59 Al N2
• Calculated formula: C36 H59 Al N2
• SMILES: [Al]1(C2(C=C(C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]2ccc(cc2)N(C)C)C(=C(C(=C1CC)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: 12.957 ± 0.006 Å
• b: 16.692 ± 0.007 Å
• c: 15.618 ± 0.006 Å
• α: 90°
• β: 96.13 ± 0.02°
• γ: 90°
• Cell volume: 3359 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No