Information card for entry 4312874

Structure parameters

• Formula: C17 H34 Ce N4 Na2 O19
• Calculated formula: C17 H24 Ce N4 Na2 O19
• SMILES: [Ce]1234567([N]8(CC(=O)O4)CC[N]1(CC(=O)O5)CC[N]2(CC(=O)O7)CC[N]3(CC(=O)O6)CC8)[OH2].[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.C(=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: 9.04 ± 0.003 Å
• b: 9.024 ± 0.002 Å
• c: 18.266 ± 0.003 Å
• α: 90°
• β: 92 ± 0.03°
• γ: 90°
• Cell volume: 1489.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.18511
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No