Information card for entry 1513695

Structure parameters

• Chemical name: trifluoro(1,4,7-trimethyl-1,4,7-triazacyclononane)gallium(III) tetrahydrate
• Formula: C9 H29 F3 Ga N3 O4
• Calculated formula: C9 H29 F3 Ga N3 O4
• SMILES: [Ga]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: 13.42 ± 0.004 Å
• b: 8.871 ± 0.002 Å
• c: 13.542 ± 0.003 Å
• α: 90°
• β: 97.816 ± 0.015°
• γ: 90°
• Cell volume: 1597.2 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No