Information card for entry 4104267

Structure parameters

• Formula: C38 H68 Cl3 N6 O21 Yb
• Calculated formula: C38 H68 Cl3 N6 O21 Yb
• SMILES: C1(=O)c2cccc3C[N]45CC[O]6CC[O]7[Yb]89%10%1156(OC(=O)c5cccc(C[N]8(CC7)CC[O]%11CC[O]%10CC4)[n]95)([n]23)O1.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Macrocyclic Receptor Exhibiting Unprecedented Selectivity for Light Lanthanides
• Authors of publication: Adrián Roca-Sabio; Marta Mato-Iglesias; David Esteban-Gómez; Éva Tóth; Andrés de Blas; Carlos Platas-Iglesias; Teresa Rodríguez-Blas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3331 - 3341
• a: 14.8493 ± 0.0008 Å
• b: 22.4655 ± 0.0009 Å
• c: 14.9641 ± 0.0008 Å
• α: 90°
• β: 93.825 ± 0.002°
• γ: 90°
• Cell volume: 4980.9 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No