Information card for entry 7019828

Structure parameters

• Formula: C15 H22 Al N O
• Calculated formula: C15 H22 Al N O
• SMILES: [Al]([O]1CCCC1)(C#Cc1cc(nc(c1)C)C)(C)C
• Title of publication: Intramolecular Lewis acid-base pairs based on 4-ethynyl-2,6-lutidine.
• Authors of publication: Winkelhaus, Daniel; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9143 - 9150
• a: 7.933 ± 0.0005 Å
• b: 8.1336 ± 0.0005 Å
• c: 12.4228 ± 0.0008 Å
• α: 72.661 ± 0.004°
• β: 84.982 ± 0.003°
• γ: 83.054 ± 0.004°
• Cell volume: 758.41 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No