Information card for entry 4067163

Structure parameters

• Formula: C44 H54 Al2 O3
• Calculated formula: C44 H54 Al2 O3
• SMILES: [Al]12([O](C(C(=C1c1ccccc1)c1ccccc1)C(C)(C)C)[Al]1([O]2C(C(=C1c1ccccc1)c1ccccc1)C(C)(C)C)([O]1CCCC1)C)C
• Title of publication: Nickel(0)-Catalyzed Formation of Oxaaluminacyclopentenes via an Oxanickelacyclopentene Key Intermediate: Me2AlOTf-Assisted Oxidative Cyclization of an Aldehyde and an Alkyne with Nickel(0)
• Authors of publication: Ohashi, Masato; Saijo, Hiroki; Arai, Tomoya; Ogoshi, Sensuke
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6534
• a: 18.3171 ± 0.0007 Å
• b: 10.0174 ± 0.0004 Å
• c: 21.7009 ± 0.0007 Å
• α: 90°
• β: 90.483 ± 0.0011°
• γ: 90°
• Cell volume: 3981.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No