Information card for entry 7715527

Structure parameters

• Formula: C9 H9 F3 O3 S
• Calculated formula: C9 H9 F3 O3 S
• 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: 8.2859 ± 0.0004 Å
• b: 11.544 ± 0.0006 Å
• c: 11.0029 ± 0.0005 Å
• α: 90°
• β: 93.944 ± 0.002°
• γ: 90°
• Cell volume: 1049.96 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No