Information card for entry 7116132

Structure parameters

• Formula: C32 H48 N2 O4 Zr
• Calculated formula: C32 H48 N2 O4 Zr
• SMILES: [Zr]123(OC(C)C)([N]4(Cc5c(O2)c(cc(c5)C)C)CCC[C@@H]4[C@@H]2[N]1(CCC2)Cc1cc(cc(c1O3)C)C)OC(C)C
• Title of publication: Zirconium complexes of bipyrrolidine derived salan ligands for the isoselective polymerisation of rac-lactide
• Authors of publication: Matthew D. Jones; Stuart L. Hancock; Paul McKeown; Pascal M. Schafer; Antoine Buchard; Lynne H. Thomas; Mary F. Mahon; John P. Lowe
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15967
• a: 10.4058 ± 0.0001 Å
• b: 10.4058 ± 0.0001 Å
• c: 28.767 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3114.91 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No