Information card for entry 7024915

Structure parameters

• Formula: C21 H27 Al O3 S
• Calculated formula: C21 H27 Al O3 S
• SMILES: [Al]12(Oc3c([S]2c2c(O1)c(cc(c2)C)C)cc(cc3C)C)([O]1CCCC1)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: 8.722 ± 0.002 Å
• b: 9.253 ± 0.002 Å
• c: 14.021 ± 0.004 Å
• α: 88.92 ± 0.004°
• β: 75.986 ± 0.004°
• γ: 67.374 ± 0.004°
• Cell volume: 1009.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No