Information card for entry 4326320

Structure parameters

• Formula: C24 H32 F6 Fe N4 O11 S2
• Calculated formula: C24 H32 F6 Fe N4 O11 S2
• SMILES: c12cccc[n]1[Fe]1345([OH2])[n]6c(cccc6)C[N]3(CC[N]1(C2)CC(=[O]4)OCC)CC(=[O]5)OCC.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Manganese(II)-Containing MRI Contrast Agent Employing a Neutral and Non-Macrocyclic Ligand
• Authors of publication: Qiao Zhang; John D. Gorden; Ronald J. Beyers; Christian R. Goldsmith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9365 - 9373
• a: 13.983 ± 0.002 Å
• b: 47.723 ± 0.008 Å
• c: 9.4858 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6330 ± 1.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No