Information card for entry 4116424

Structure parameters

• Formula: C16 H40 Cl2 N4 O13
• Calculated formula: C16 H29 Cl1.99 N4 O12.665
• 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: 11.018 ± 0.002 Å
• b: 20.019 ± 0.004 Å
• c: 11.822 ± 0.002 Å
• α: 90°
• β: 91.3 ± 0.03°
• γ: 90°
• Cell volume: 2606.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No