Information card for entry 7713400

Structure parameters

• Formula: C16 H36 Cu F6 N4 O7 P2
• Calculated formula: C16 H36 Cu F6 N4 O7 P2
• SMILES: [Cu]1234[N]5(CC[NH]1CCC[N]2(CC[NH]3CCC5)CP(=O)([O-])CC(F)(F)F)CP(=O)(O4)CC(F)(F)F.O.O.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: 10.0011 ± 0.0004 Å
• b: 10.5012 ± 0.0004 Å
• c: 13.4258 ± 0.0005 Å
• α: 85.725 ± 0.001°
• β: 71.907 ± 0.001°
• γ: 76.141 ± 0.001°
• Cell volume: 1301.29 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No