Information card for entry 1514883

Structure parameters

• Formula: C71 H116 N4 O6 Y2
• Calculated formula: C71 H116 N4 O6 Y2
• SMILES: [Y]1234([OH][Y]567([O]1C(C)C)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C[N]6(C)CC[N]5(C)Cc1c(O7)c(cc(c1)C(C)(C)C)C(C)(C)C)[N](Cc1c(O4)c(cc(C(C)(C)C)c1)C(C)(C)C)(CC[N]2(C)Cc1cc(C(C)(C)C)cc(c1O3)C(C)(C)C)C
• Title of publication: Yttrium catalysts for syndioselective β-butyrolactone polymerization: on the origin of ligand-induced stereoselectivity
• Authors of publication: Fang, Jian; Tschan, Mathieu J.-L.; Roisnel, Thierry; Trivelli, Xavier; Gauvin, Régis M.; Thomas, Christophe M.; Maron, Laurent
• Journal of publication: Polymer Chemistry
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 360
• a: 21.045 ± 0.003 Å
• b: 24.936 ± 0.003 Å
• c: 30.425 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15966 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No