Information card for entry 7024919

Structure parameters

• Formula: C48 H54 Al2 O4 S2
• Calculated formula: C48 H54 Al2 O4 S2
• SMILES: [Al]12345Oc6c([S]4c4c([O]1[Al]([O]2c1c(cc(cc1[S]5c1c(O3)c(cc(c1)C)C)C)C)(C)C)c(cc(c4)C)C)cc(cc6C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 17.577 ± 0.003 Å
• b: 10.599 ± 0.0018 Å
• c: 24.049 ± 0.004 Å
• α: 90°
• β: 105.405 ± 0.007°
• γ: 90°
• Cell volume: 4319.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1464
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No