Information card for entry 4326321

Structure parameters

• Formula: C24 H33 Cl2 Co N5 O12
• Calculated formula: C24 H33 Cl2 Co N5 O12
• SMILES: c1cccc2C[N]3(CC(=O)OCC)CC[N]45CC(=[O][Co]35([n]12)([n]1c(C4)cccc1)[N]#CC)OCC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 10.2626 ± 0.0006 Å
• b: 12.775 ± 0.0008 Å
• c: 13.5173 ± 0.0008 Å
• α: 72.27 ± 0.001°
• β: 70.608 ± 0.001°
• γ: 73.394 ± 0.001°
• Cell volume: 1558.25 ± 0.16 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No