Information card for entry 4325689

Structure parameters

• Formula: C44 H72 Al2 N2 O4 Si2
• Calculated formula: C44 H72 Al2 N2 O4 Si2
• SMILES: [Al]123(CC)[N](=Cc4c(c(cc(c4)C)[Si](C)(C)C(C)(C)C)O1)[C@H]1[C@@H](CCCC1)[O]2[Al]12(CC)[N](=Cc4c(c(cc(c4)C)[Si](C)(C)C(C)(C)C)O1)[C@H]1[C@@H](CCCC1)[O]32.[Al]123(CC)[N](=Cc4c(c(cc(c4)C)[Si](C)(C)C(C)(C)C)O1)[C@@H]1[C@H](CCCC1)[O]2[Al]12(CC)[N](=Cc4c(c(cc(c4)C)[Si](C)(C)C(C)(C)C)O1)[C@@H]1[C@H](CCCC1)[O]32
• 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: 9.5815 ± 0.0012 Å
• b: 13.506 ± 0.002 Å
• c: 18.158 ± 0.003 Å
• α: 89.262 ± 0.009°
• β: 86.668 ± 0.009°
• γ: 75.039 ± 0.009°
• Cell volume: 2266.3 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No