Information card for entry 1513696

Structure parameters

• Chemical name: trifluoro(1,4,7-trimethyl-1,4,7-triazonane-N,N'N")indium(III)
• Formula: C9 H29 F3 In N3 O4
• Calculated formula: C9 H29 F3 In N3 O4
• SMILES: [In]12(F)(F)(F)[N]3(C)CC[N]1(C)CC[N]2(C)CC3.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: 6.8679 ± 0.001 Å
• b: 20.187 ± 0.004 Å
• c: 12.014 ± 0.002 Å
• α: 90°
• β: 99.482 ± 0.01°
• γ: 90°
• Cell volume: 1642.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No