Information card for entry 4312879

Structure parameters

• Formula: C48 H104 N12 Na4 O43 Sc3
• Calculated formula: C48 H72 N12 Na4 O43 Sc3
• SMILES: [Sc]1234567OC(=O)C[N]81CC[N]2(CC(=O)O3)CC[N]4(CC(=O)O5)CC[N]6(CC(=O)O7)CC8.[Sc]1234567OC(=O)C[N]81CC[N]2(CC(=O)O3)CC[N]4(CC(=O)O5)CC[N]6(CC(=O)O7)CC8.[Sc]1234567OC(=O)C[N]81CC[N]2(CC(=O)O3)CC[N]4(CC(=O)O5)CC[N]6(CC(=O)O7)CC8.[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.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: 12.517 ± 0.002 Å
• b: 12.517 ± 0.002 Å
• c: 48.015 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7523 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No