Information card for entry 4116425

Structure parameters

• Formula: C20 H43 N8 O5.5
• Calculated formula: C20 H43 N8 O5.5
• SMILES: O=C(NC)CN1CCN(CCN(CCN(CC1)CC(=O)NC)CC(=O)NC)CC(=O)NC.O.O
• Title of publication: NMR, Relaxometric, and Structural Studies of the Hydration and Exchange Dynamics of Cationic Lanthanide Complexes of Macrocyclic Tetraamide Ligands
• Authors of publication: Silvio Aime; Alessandro Barge; James I. Bruce; Mauro Botta; Judith A. K. Howard; Janet M. Moloney; David Parker; Alvaro S. de Sousa; Mark Woods
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 5762 - 5771
• a: 32.517 ± 0.007 Å
• b: 8.723 ± 0.0017 Å
• c: 18.638 ± 0.004 Å
• α: 90°
• β: 106.13 ± 0.03°
• γ: 90°
• Cell volume: 5078 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No