Information card for entry 4325693

Structure parameters

• Formula: C42 H48 Al2 N2 O8
• Calculated formula: C42 H48 Al2 N2 O8
• SMILES: [Al]123([N](=Cc4c(c(ccc4)OC)O1)[C@H]1[C@@H](CCCC1)[O]2[Al]12([N](=Cc4c(c(ccc4)OC)O1)[C@H]1[C@@H](CCCC1)[O]32)OCc1ccccc1)OCc1ccccc1.[Al]123([N](=Cc4c(c(ccc4)OC)O1)[C@@H]1[C@H](CCCC1)[O]2[Al]12([N](=Cc4c(c(ccc4)OC)O1)[C@@H]1[C@H](CCCC1)[O]32)OCc1ccccc1)OCc1ccccc1
• Title of publication: Ring-Opening Polymerization of Cyclic Esters and Trimethylene Carbonate Catalyzed by Aluminum Half-Salen Complexes
• Authors of publication: Donald J. Darensbourg; Osit Karroonnirun; Stephanie J. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6775 - 6787
• a: 20.036 ± 0.002 Å
• b: 13.6282 ± 0.0014 Å
• c: 17.6152 ± 0.0019 Å
• α: 90°
• β: 96.586 ± 0.006°
• γ: 90°
• Cell volume: 4778.2 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.1061
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No