Information card for entry 1520587

Structure parameters

• Formula: C31 H45.67 Al N2 O3
• Calculated formula: C29 H41 Al N2 O3
• SMILES: [Al]123(OC(C)C)[N]4(Cc5c(O1)c(cc(c5)C)C)CCC[C@H]4[C@@H]1[N]2(CCC1)Cc1c(O3)c(cc(c1)C)C
• Title of publication: Metal influence on the iso- and hetero-selectivity of complexes of bipyrrolidine derived salan ligands for the polymerisation of rac-lactide
• Authors of publication: Jones, Matthew D.; Brady, Lauren; McKeown, Paul; Buchard, Antoine; Schäfer, Pascal M.; Thomas, Lynne H.; Mahon, Mary F.; Woodman, Timothy J.; Lowe, John P.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5034
• a: 26.2561 ± 0.0001 Å
• b: 26.2561 ± 0.0001 Å
• c: 26.2561 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18100.5 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No