Information card for entry 7047213

Structure parameters

• Formula: C40 H50 Al N3 O
• Calculated formula: C40 H50 Al N3 O
• Title of publication: Low valent Al(ii)-Al(ii) catalysts as highly active ε-caprolactone polymerization catalysts: indication of metal cooperativity through DFT studies.
• Authors of publication: Kazarina, Olga V.; Gourlaouen, Christophe; Karmazin, Lydia; Morozov, Alexander G.; Fedushkin, Igor L.; Dagorne, Samuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 13800 - 13808
• a: 11.9047 ± 0.0006 Å
• b: 28.1828 ± 0.0015 Å
• c: 11.4507 ± 0.0006 Å
• α: 90°
• β: 95.953 ± 0.001°
• γ: 90°
• Cell volume: 3821.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No