Information card for entry 4312878

Structure parameters

• Formula: C13.5 H35 Cl0.5 K1.5 N4 O14 Tm
• Calculated formula: C16 H24 Cl0.5 K1.5 N4 O14 Tm
• 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: 37.55 ± 0.006 Å
• b: 8.981 ± 0.003 Å
• c: 16.783 ± 0.005 Å
• α: 90°
• β: 111.09 ± 0.03°
• γ: 90°
• Cell volume: 5281 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No