Information card for entry 4518563

Structure parameters

• Formula: C83.25 H120.5 Al2 Cl2.5 N4 O6
• Calculated formula: C82 H118 Al2 N4 O6
• Title of publication: Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening Polymerization
• Authors of publication: Gesslbauer, Sami; Hutchinson, George; White, Andrew J. P.; Burés, Jordi; Romain, Charles
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 4084 - 4093
• a: 14.7009 ± 0.0005 Å
• b: 19.8009 ± 0.0006 Å
• c: 15.5738 ± 0.0006 Å
• α: 90°
• β: 112.532 ± 0.004°
• γ: 90°
• Cell volume: 4187.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2563
• 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: Yes
• Has Fobs: No