Information card for entry 1513697

Structure parameters

• Chemical name: trifluoro(1-benzyl-4,7-dimethyl-1,4,7-triazonane-N,N'N")indium(III) hydrate
• Formula: C15 H27 F3 In N3 O1.2
• Calculated formula: C15 H27 F3 In N3 O1.2
• SMILES: [In]12(F)(F)(F)[N]3(C)CC[N]1(C)CC[N]2(CC3)Cc1ccccc1.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: 6.7721 ± 0.001 Å
• b: 13.666 ± 0.003 Å
• c: 18.998 ± 0.003 Å
• α: 90°
• β: 96.106 ± 0.01°
• γ: 90°
• Cell volume: 1748.2 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No