Information card for entry 1558609

Structure parameters

• Formula: C49 H83 La N2 O4 Si2
• Calculated formula: C49 H83 La N2 O4 Si2
• SMILES: [La]12(Oc3c(C(C)(C)C)cc(C(C)(C)C)cc3C[N]2(Cc2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1)N([SiH](C)C)[SiH](C)C.O1CCCC1.O(CC)CC
• Title of publication: The Role of Neutral Donor Ligands in the Isoselective Ring-Opening Polymerization of rac-β-Butyrolactone
• Authors of publication: Dong, Xiang; Robinson, Jerome
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 17.0458 ± 0.0016 Å
• b: 16.5877 ± 0.0016 Å
• c: 19.5942 ± 0.0017 Å
• α: 90°
• β: 112.851 ± 0.003°
• γ: 90°
• Cell volume: 5105.5 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173.2 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: 0.0847
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No