Information card for entry 4312877

Structure parameters

• Formula: C16 H41 Dy N4 Na2 O17
• Calculated formula: C16 Dy N4 Na2 O18
• SMILES: [Dy]1234567([OH2])OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC(=O)O3)CC8.[Na+].[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: Structural Variations Across the Lanthanide Series of Macrocyclic DOTA Complexes: Insights into the Design of Contrast Agents for Magnetic Resonance Imaging
• Authors of publication: F. Benetollo; Gabriella Bombieri; L. Calabi; S. Aime; M. Botta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 148 - 157
• a: 12.17 ± 0.004 Å
• b: 8.977 ± 0.003 Å
• c: 27.891 ± 0.005 Å
• α: 90°
• β: 99.88 ± 0.03°
• γ: 90°
• Cell volume: 3001.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No