Information card for entry 1520585

Structure parameters

• Formula: C32 H48 Hf N2 O4
• Calculated formula: C32 H48 Hf N2 O4
• SMILES: [Hf]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: 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: 10.3884 ± 0.0001 Å
• b: 10.3884 ± 0.0001 Å
• c: 28.732 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3100.72 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No