Information card for entry 7044397

Structure parameters

• Chemical name: [Ni(H2dedpam)](PF6)2?H2O
• Formula: C16 H22 F12 N6 Ni O3 P2
• Calculated formula: C16 H20 F12 N6 Ni O3 P2
• Title of publication: Toward Inert Paramagnetic Ni(II)-Based Chemical Exchange Saturation Transfer MRI Agents
• Authors of publication: Caneda-Martínez, Laura; Laura, Valencia; Fernandez-Perez, Isabel; Regueiro-Figueroa, Martín; Angelovski, Goran; Brandariz, Isabel; Esteban-Gómez, David; Platas-Iglesias, Carlos
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.2296 ± 0.0008 Å
• b: 16.2475 ± 0.0015 Å
• c: 16.8968 ± 0.0015 Å
• α: 90°
• β: 91.1 ± 0.005°
• γ: 90°
• Cell volume: 2533.3 ± 0.4 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No