Information card for entry 7716868

Structure parameters

• Formula: C31.5 H43 F3 Ga N6 O5
• Calculated formula: C31.5 H43 F3 Ga N6 O5
• 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; McRobbie, Graeme; Reid, Gillian
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 17.0116 ± 0.0005 Å
• b: 12.0324 ± 0.0003 Å
• c: 17.3324 ± 0.0006 Å
• α: 90°
• β: 115.495 ± 0.004°
• γ: 90°
• Cell volume: 3202.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0855
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0622
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No