Information card for entry 7713397

Structure parameters

• Formula: C16 H37 F6 N4 Ni O7.5 P2
• Calculated formula: C16 H32 F6 N4 Ni O5 P2
• SMILES: [Ni]12345[N]6(CC[NH]1CCC[N]2(CC[NH]3CCC6)CP(=O)(O5)CC(F)(F)F)CP(=O)(O4)CC(F)(F)F.O
• 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: 9.6825 ± 0.0003 Å
• b: 13.409 ± 0.0004 Å
• c: 20.7058 ± 0.0005 Å
• α: 90°
• β: 92.318 ± 0.001°
• γ: 90°
• Cell volume: 2686.09 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No