Information card for entry 7024914

Structure parameters

• Formula: C36 H57 Al O3 S
• Calculated formula: C36 H57 Al O3 S
• SMILES: [Al]12(Oc3c([S]2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C)(CC(C)C)[O]1CCCC1
• Title of publication: Aluminium complexes derived from tridentate thioetherbis(phenolate) ligands and their activity in Diels-Alder catalysis.
• Authors of publication: Tiempos-Flores, Norma; Metta-Magaña, Alejandro-José; Montiel-Palma, Virginia; Cortés-Llamas, Sara-Angélica; Muñoz-Hernández, Miguel-Angel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 18
• Pages of publication: 4312 - 4320
• a: 12.3409 ± 0.0009 Å
• b: 14.9874 ± 0.0011 Å
• c: 20.6407 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3817.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No