Information card for entry 7060746

Structure parameters

• Formula: C47 H51 Cl2 N2 O4 Sm
• Calculated formula: C47 H53 Cl2 N2 O4 Sm
• SMILES: [Sm]12(Cl)(Cl)(Oc3c(cc(cc3CN3[C@H](C(c4ccccc4)(c4ccccc4)[OH]1)CCC3)C)CN1[C@@H](CCC1)C(c1ccccc1)(c1ccccc1)[OH]2)[O]1CCCC1
• Title of publication: Cycloaddition of carbon dioxide and epoxides catalyzed by rare earth metal complexes bearing a Trost ligand
• Authors of publication: Cheng, Jun; Lu, Chengrong; Zhao, Bei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 13096 - 13103
• a: 12.9665 ± 0.0012 Å
• b: 12.9771 ± 0.0012 Å
• c: 30.056 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5057.4 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.2417
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No