Information card for entry 7715528

Structure parameters

• Formula: C12 H21 F3 N O2 P
• Calculated formula: C12 H21 F3 N O2 P
• SMILES: [PH](=O)([O-])CC(F)(F)F.[NH3+]C12CC3CC(C2)CC(C1)C3
• 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: 12.9012 ± 0.0004 Å
• b: 6.537 ± 0.0002 Å
• c: 17.6777 ± 0.0006 Å
• α: 90°
• β: 110.443 ± 0.001°
• γ: 90°
• Cell volume: 1396.96 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No