Information card for entry 4336898

Structure parameters

• Common name: 12221
• Formula: C31 H45 Al N2 O5
• Calculated formula: C31 H45 Al N2 O5
• SMILES: [Al]123(Oc4c(cc(OC)cc4C(C)(C)C)C=[N]2CC([N]3=Cc2c(O1)c(cc(OC)c2)C(C)(C)C)(C)C)OC(C)C
• Title of publication: Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes
• Authors of publication: Maria O. Miranda; Yvonne DePorre; Hugo Vazquez-Lima; Michelle A. Johnson; Daniel J. Marell; Christopher J. Cramer; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13692 - 13701
• a: 11.1839 ± 0.0007 Å
• b: 18.2823 ± 0.0011 Å
• c: 14.7429 ± 0.0009 Å
• α: 90°
• β: 92.723 ± 0.001°
• γ: 90°
• Cell volume: 3011 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No