Information card for entry 4325688

Structure parameters

• Formula: C46 H72 Al2 N2 O4
• Calculated formula: C46 H72 Al2 N2 O4
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]1[Al]3(O2)([O]([C@H]2[C@H]1CCCC2)[Al]12([N](=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)[C@H]1[C@H]([O]32)CCCC1)CC)CC.c12c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]1[Al]3(O2)([O]([C@@H]2[C@@H]1CCCC2)[Al]12([N](=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)[C@@H]1[C@@H]([O]32)CCCC1)CC)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: 23.795 ± 0.003 Å
• b: 23.795 ± 0.003 Å
• c: 18.707 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10592 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No