Information card for entry 4311474

Structure parameters

• Common name: Gadolinium TREN-1,2-HOPO Complex
• Chemical name: (tris((1-hydroxy-6-oxo-1,6-didehydro-pyridine-4-carboxamido)eth yl)amine)-gadolinium(iii) dimethylformamide solvate
• Formula: C32.5 H45.5 Gd N8.5 O12.5
• Calculated formula: C32.5 H43.5 Gd N8.5 O12.5
• Title of publication: Gadolinium(III) 1,2-Hydroxypyridonate-Based Complexes: Toward MRI Contrast Agents of High Relaxivity1
• Authors of publication: Jide Xu; David G. Churchill; Mauro Botta; Kenneth N. Raymond
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5492 - 5494
• a: 15.381 ± 0.003 Å
• b: 10.982 ± 0.002 Å
• c: 25.167 ± 0.005 Å
• α: 90°
• β: 102.69 ± 0.03°
• γ: 90°
• Cell volume: 4147.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No