Information card for entry 7013047

Structure parameters

• Common name: 02112a
• Formula: C37 H61 Al N2 O3
• Calculated formula: C37 H61 Al N2 O3
• SMILES: [Al]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[N]2(CC[N]3(C)C)Cc2c(O1)c(cc(C(C)(C)C)c2)C(C)(C)C)OC(C)C
• Title of publication: Electronic influence of ligand substituents on the rate of polymerization of ?-caprolactone by single-site aluminium alkoxide catalystsElectronic supplementary information (ESI) available: Fig. S1: X-Ray structure of 3b; Fig. S2: X-Ray structure of 3c; Fig. S3: 1H NMR lineshape analysis for 3a; Fig. S4: Eyring plot for temperature-dependent fluxional process for 3a. Table S1: Selected bond lengths and angles for 3b; Table S2: Selected bond lengths and angles for 3c. See http://www.rsc.org/suppdata/dt/b3/b303760f/
• Authors of publication: Alcazar-Roman, Luis M.; O'Keefe, Brendan J.; Hillmyer, Marc A.; Tolman, William B.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3082
• a: 19.4598 ± 0.0015 Å
• b: 15.242 ± 0.0012 Å
• c: 24.583 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7291.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No