Information card for entry 4326322

Structure parameters

• Formula: C24 H33 Cl2 N5 Ni O12
• Calculated formula: C24 H33 Cl2 N5 Ni O12
• SMILES: [Ni]1234([O]=C(OCC)C[N]3(Cc3[n]2cccc3)CC[N]1(Cc1[n]4cccc1)CC(=O)OCC)[N]#CC.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: 10.3714 ± 0.0007 Å
• b: 12.6946 ± 0.0009 Å
• c: 13.5156 ± 0.001 Å
• α: 71.807 ± 0.002°
• β: 70.823 ± 0.002°
• γ: 73.28 ± 0.002°
• Cell volume: 1562.35 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1286
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No