Information card for entry 7716872

Structure parameters

• Chemical name: [FeF3(1,4-diisopropyl-7-phenylacetamide-1,4,7-triazacyclononane)]
• Formula: C20 H34 F3 Fe N4 O
• Calculated formula: C20 H34 F3 Fe N4 O
• Title of publication: Synthesis and properties of metal trifluoride complexes with amide-functionalised tacn macrocycles and radiofluorination of [GaF₃(L1)] by ¹⁸F/¹⁹F isotopic exchange.
• Authors of publication: O'Callaghan, Charley; Greenacre, Victoria K.; King, Rhys P.; Grigg, Julian; Herniman, Julie M.; McRobbie, Graeme; Reid, Gillian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 35
• Pages of publication: 14897 - 14909
• a: 33.7472 ± 0.0005 Å
• b: 33.7472 ± 0.0005 Å
• c: 10.2893 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10148.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No