Information card for entry 4332420

Structure parameters

• Formula: C46 H52 N18 O19.5 Pr2
• Calculated formula: C46 H52 N18 O19.5 Pr2
• Title of publication: Lanthanide(III) Complexes with a Tetrapyridine Pendant-Armed Macrocyclic Ligand: 1H NMR Structural Determination in Solution, X-ray Diffraction, and Density-Functional Theory Calculations
• Authors of publication: del C. Fernández-Fernández, M.; Bastida, R.; Macías, A.; Pérez-Lourido, P.; Platas-Iglesias, C.; Valencia, L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4484 - 4496
• a: 25.767 ± 0.005 Å
• b: 10.516 ± 0.002 Å
• c: 21.566 ± 0.004 Å
• α: 90°
• β: 108.331 ± 0.004°
• γ: 90°
• Cell volume: 5547.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No