Information card for entry 7127741

Structure parameters

• Common name: YP_bpyLAloCPMAOiPr
• Formula: C52 H63 Al Cl6 N2 O6
• Calculated formula: C52 H63 Al Cl6 N2 O6
• SMILES: [Al]123([n]4c(cccc4c4[n]2c(ccc4)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O3)c2c(O1)c(C(C)(C)C)cc(C(C)(C)C)c2)OC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OC(C)C.ClC(Cl)Cl.ClC(Cl)Cl.[Al]123([n]4c(cccc4c4[n]2c(ccc4)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O3)c2c(O1)c(C(C)(C)C)cc(C(C)(C)C)c2)OC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OC(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Mechanistic insight into initiation and regioselectivity in the copolymerization of epoxides and anhydrides by Al complexes.
• Authors of publication: Popowski, Yanay; Moreno, Juan J.; Nichols, Asa W.; Hooe, Shelby L.; Bouchey, Caitlin J.; Rath, Nigam P.; Machan, Charles W.; Tolman, William B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 90
• Pages of publication: 14027 - 14030
• a: 13.562 ± 0.0018 Å
• b: 13.8874 ± 0.0016 Å
• c: 15.489 ± 0.003 Å
• α: 99.761 ± 0.01°
• β: 94.142 ± 0.011°
• γ: 108.246 ± 0.011°
• Cell volume: 2705.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2895
• Residual factor for significantly intense reflections: 0.1583
• Weighted residual factors for significantly intense reflections: 0.3909
• Weighted residual factors for all reflections included in the refinement: 0.4757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No