Information card for entry 7713402

Structure parameters

• Formula: C42 H54 F24 N4 O18 P2
• Calculated formula: C42 H54 F24 N4 O18 P2
• Title of publication: Transition metal complexes of cyclam with two 2,2,2-trifluoroethylphosphinate pendant arms as probes for ¹⁹F magnetic resonance imaging.
• Authors of publication: Koucký, Filip; Kotek, Jan; Císařová, Ivana; Havlíčková, Jana; Kubíček, Vojtěch; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 12.3608 ± 0.0004 Å
• b: 11.3394 ± 0.0004 Å
• c: 21.7985 ± 0.0008 Å
• α: 90°
• β: 90.019 ± 0.002°
• γ: 90°
• Cell volume: 3055.37 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No