Information card for entry 7713403

Structure parameters

• Formula: C35.5 H58.4 Cu2 F6.6 N4 O12.5 P2
• Calculated formula: C35.5 H58.4 Cu2 F6.6 N4 O12.5 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: 36.5804 ± 0.0009 Å
• b: 36.5804 ± 0.0009 Å
• c: 15.8953 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21269.9 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No