Information card for entry 7127740

Structure parameters

• Common name: YP bpyLAlCl
• Formula: C39.5 H49 Al Cl4 N2 O2
• Calculated formula: C39.5 H49 Al Cl4 N2 O2
• SMILES: Cl[Al]123[n]4c(c5c(O1)c(C(C)(C)C)cc(C(C)(C)C)c5)cccc4c1[n]2c(ccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O3.ClCCl.ClCCl
• 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: 9.1488 ± 0.0002 Å
• b: 17.223 ± 0.0004 Å
• c: 25.5541 ± 0.0006 Å
• α: 74.736 ± 0.002°
• β: 86.924 ± 0.002°
• γ: 89.597 ± 0.002°
• Cell volume: 3878.81 ± 0.16 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No