Information card for entry 1557172

Structure parameters

• Formula: C36 H51 F N2 O2 Zn
• Calculated formula: C36 H51 F N2 O2 Zn
• SMILES: [Zn]12(Oc3c(cc(cc3C(C)(C)C)C(C)(C)C)C[N]2(C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)[n]1cc(F)ccc1
• Title of publication: Weak Lewis Pairs as Catalysts for Highly Isoselective Ring-Opening Polymerization of Epimerically Labile rac-O-Carboxyanhydride of Mandelic Acid
• Authors of publication: Jiang, Jinxing; Cui, Yaqin; Lu, Yaguang; Zhang, Bin; Pan, Xiaobo; Wu, Jincai
• Journal of publication: Macromolecules
• Year of publication: 2020
• a: 15.3766 ± 0.0002 Å
• b: 17.6353 ± 0.0003 Å
• c: 13.571 ± 0.0003 Å
• α: 90°
• β: 105.2 ± 0.0018°
• γ: 90°
• Cell volume: 3551.32 ± 0.11 ų
• Cell temperature: 292.7 ± 0.2 K
• Ambient diffraction temperature: 292.7 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No