Information card for entry 7128576

Structure parameters

• Common name: DIC
• Chemical name: DIC
• Formula: C36 H63 Al N2
• Calculated formula: C36 H63 Al N2
• SMILES: [Al]12([cH]3[c]1(c(cc3C(C)(C)C)C(C)(C)C)C(C)(C)C)N(/C(=N/C(C)C)C(=C(C(=C2CC)CC)CC)CC)C(C)C
• Title of publication: Synthesis of novel six-, seven- and eight-membered aluminum-containing rings by alumole ring expansion.
• Authors of publication: Drescher, Regina; Ritschel, Benedikt; Dewhurst, Rian D.; Deißenberger, Andrea; Hofmann, Alexander; Braunschweig, Holger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 61
• Pages of publication: 7505 - 7508
• a: 9.941 ± 0.005 Å
• b: 34.115 ± 0.013 Å
• c: 10.622 ± 0.004 Å
• α: 90°
• β: 106.275 ± 0.014°
• γ: 90°
• Cell volume: 3458 ± 3 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: 0.0728
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No