Information card for entry 1520588

Structure parameters

• Formula: C32 H48 N2 O4 Ti
• Calculated formula: C32 H48 N2 O4 Ti
• SMILES: [Ti]123(OC(C)C)(OC(C)C)Oc4c(cc(cc4C[N]42CCC[C@H]4[C@@H]2[N]3(CCC2)Cc2cc(cc(c2O1)C)C)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: 13.7916 ± 0.0002 Å
• b: 12.9946 ± 0.0002 Å
• c: 17.548 ± 0.0003 Å
• α: 90°
• β: 102.79 ± 0.002°
• γ: 90°
• Cell volume: 3066.86 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No