Information card for entry 4312876

Structure parameters

• Formula: C16 H34 N4 Na Nd O13
• Calculated formula: C16 H34 N4 Na Nd O13
• SMILES: [Nd]1234567(OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC(=O)O3)CC8)[OH2].[Na+].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: 8.705 ± 0.002 Å
• b: 9.16 ± 0.002 Å
• c: 15.84 ± 0.004 Å
• α: 82.77 ± 0.03°
• β: 85.05 ± 0.03°
• γ: 81.09 ± 0.03°
• Cell volume: 1235 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0164
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No