Information card for entry 7715530

Structure parameters

• Formula: C15 H34 Cl F9 N3 O11 P3 Zn2
• Calculated formula: C15 H33.9996 Cl F9 N3 O10.9998 P3 Zn2
• Title of publication: Transition Metal Complexes of the (2,2,2-Trifluoroethyl)phosphinate NOTA Analogue as Potential Contrast Agents for 19F Magnetic Resonance Imaging
• Authors of publication: Koucký, Filip; Dobrovolná, Tereza; Kotek, Jan; Cisarova, Ivana; Havlickova, Jana; Liška, Alan; Kubicek, Vojtech; Hermann, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 14.7089 ± 0.0002 Å
• b: 14.7089 ± 0.0002 Å
• c: 14.7089 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3182.3 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No