Information card for entry 4326323

Structure parameters

• Formula: C22 H30 Cl2 N4 O12 Zn
• Calculated formula: C22 H30 Cl2 N4 O12 Zn
• SMILES: c1[n]2c(ccc1)C[N]13CC(=[O][Zn]4523[n]2ccccc2C[N]4(CC(=[O]5)OCC)CC1)OCC.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 15.7195 ± 0.0014 Å
• b: 13.5426 ± 0.0012 Å
• c: 13.0717 ± 0.0012 Å
• α: 90°
• β: 100.91 ± 0.002°
• γ: 90°
• Cell volume: 2732.4 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No