Information card for entry 1513694

Structure parameters

• Chemical name: trifluoro-1,4,7-trimethyl-1,4,7-triazonane-aluminium(III) hydrate
• Formula: C9 H29 Al F3 N3 O4
• Calculated formula: C9 H29 Al F3 N3 O4
• SMILES: [Al]12(F)(F)(F)[N]3(CC[N]1(CC[N]2(CC3)C)C)C.O.O.O.O
• Title of publication: Triaza-macrocyclic complexes of aluminium, gallium and indium halides: fast 18F and 19F incorporation via halide exchange under mild conditions in aqueous solution
• Authors of publication: Bhalla, Rajiv; Darby, Christine; Levason, William; Luthra, Sajinder K.; McRobbie, Graeme; Reid, Gillian; Sanderson, George; Zhang, Wenjian
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 381
• a: 8.8131 ± 0.0015 Å
• b: 13.356 ± 0.002 Å
• c: 26.551 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3125.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No