Information card for entry 4325691

Structure parameters

• Formula: C40 H64 Al2 N2 O4
• Calculated formula: C40 H64 Al2 N2 O4
• SMILES: [Al]123(CC)[N](=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)CCC[O]2[Al]12([N](=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)CCC[O]32)CC
• 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: 14.234 ± 0.004 Å
• b: 8.985 ± 0.003 Å
• c: 18.655 ± 0.005 Å
• α: 90°
• β: 123.063 ± 0.016°
• γ: 90°
• Cell volume: 1999.5 ± 1.1 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: 0.1233
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No