Information card for entry 7715525

Structure parameters

• Formula: C2 H7 F3 N O2 P
• Calculated formula: C2 H7 F3 N O2 P
• SMILES: [PH](=O)([O-])CC(F)(F)F.[NH4+]
• 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; Císařová, Ivana; Havlíčková, Jana; Liška, Alan; Kubíček, Vojtěch; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9267 - 9285
• a: 7.349 ± 0.0004 Å
• b: 11.7365 ± 0.0006 Å
• c: 15.2447 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314.88 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No