Information card for entry 4104266

Structure parameters

• Formula: C29 H42 Cl Gd N4 O13
• Calculated formula: C29 H42 Cl Gd N4 O13
• SMILES: [Gd]123456789[n]%10c(C(=O)O4)cccc%10C[N]41CC[O]6CC[O]7CC[N]2(CC[O]8CC[O]9CC4)Cc1cccc(C(=O)O5)[n]31.Cl(=O)(=O)(=O)[O-].CC(C)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: 16.267 ± 0.0013 Å
• b: 14.9046 ± 0.0011 Å
• c: 26.8138 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6501.1 ± 0.8 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No