Information card for entry 1512019

Structure parameters

• Formula: C88 H138 Al4 N2 O8
• Calculated formula: C88 H138 Al4 N2 O8
• SMILES: [Al]12(Oc3c(cc(C(C)(C)C)cc3C[N]2(Cc2c(O1)c(C(C)(C)C)cc(C(C)(C)C)c2)CC[O]1[Al]2([O]([Al]3([O](CC[N]45[Al](Oc6c(C(C)(C)C)cc(C(C)(C)C)cc6C4)(Oc4c(C5)cc(cc4C(C)(C)C)C(C)(C)C)C)CC[O]23)(C)C)CC1)(C)C)C(C)(C)C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Lactide Cyclopolymerization Kinetics, X-ray Structure, and Solution Dynamics of (tBu-SalAmEE)Al and a Cautionary Tale Of Polymetalate Formation
• Authors of publication: Reisberg, Solomon H.; Hurley, Harry J.; Mathers, Robert T.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.
• Journal of publication: Macromolecules
• Year of publication: 2013
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 3273
• a: 15.7323 ± 0.0007 Å
• b: 25.4667 ± 0.0011 Å
• c: 11.7586 ± 0.0005 Å
• α: 90°
• β: 106.335 ± 0.001°
• γ: 90°
• Cell volume: 4520.9 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No