Information card for entry 4513802

Structure parameters

• Common name: Al-Salen
• Formula: C30 H41 Al Br2 N2 O3
• Calculated formula: C30 H41 Al Br2 N2 O3
• SMILES: Brc1cc2c(O[Al]34(Oc5c(cc(Br)cc5C=[N]4CC(C[N]3=C2)(C)C)C(C)(C)C)OC(C)C)c(C(C)(C)C)c1
• Title of publication: Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations.
• Authors of publication: Marlier, Elodie E.; Macaranas, Joahanna A.; Marell, Daniel J.; Dunbar, Christine R.; Johnson, Michelle A.; DePorre, Yvonne; Miranda, Maria O.; Neisen, Benjamin D.; Cramer, Christopher J.; Hillmyer, Marc A.; Tolman, William B.
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1215 - 1224
• a: 11.4113 ± 0.0006 Å
• b: 21.0276 ± 0.0011 Å
• c: 12.5491 ± 0.0006 Å
• α: 90°
• β: 93.583 ± 0.001°
• γ: 90°
• Cell volume: 3005.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0889
• 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