Information card for entry 4084087

Structure parameters

• Formula: C75 H99 Al3 Cl6 O12
• Calculated formula: C75 H99 Al3 Cl6 O12
• SMILES: [Al]12(Oc3c(cc(c(c3Cc3c(C)c(cc(c3O1)C(C)C)Cl)C)Cl)C(C)C)[OH][Al]1(Oc3c(cc(c(c3Cc3c(c(cc(c3O1)C(C)C)Cl)C)C)Cl)C(C)C)[OH][Al]1(Oc3c(cc(c(c3Cc3c(c(cc(c3O1)C(C)C)Cl)C)C)Cl)C(C)C)[OH]2.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Reactions of 2,2‘-Methylenebis(4-chloro-6-isopropyl-3-methylphenol) with Trimethylaluminum: Highly Efficient Catalysts for the Ring-Opening Polymerization of Lactones
• Authors of publication: Chen, Huei-Ling; Ko, Bao-Tsan; Huang, Bor-Hunn; Lin, Chu-Chieh
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 5076
• a: 25.1228 ± 0.0008 Å
• b: 25.1228 ± 0.0008 Å
• c: 25.1228 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15856.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.135
• 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