Information card for entry 7716867

Structure parameters

• Formula: C30 H37 Cl N6 O3
• Calculated formula: C30 H37 Cl N6 O3
• 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: 12.83 ± 0.0003 Å
• b: 23.5152 ± 0.0006 Å
• c: 9.6411 ± 0.0002 Å
• α: 90°
• β: 99.705 ± 0.002°
• γ: 90°
• Cell volume: 2867.09 ± 0.12 ų
• Cell temperature: 102 ± 0.3 K
• Ambient diffraction temperature: 102 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0239
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No