Information card for entry 1513702

Structure parameters

• Chemical name: tris(mu~2~-hydroxy)bis((1,4,7-trimethyl-1,4,7-triazacyclononane)- gallium(III)) bromide dichloromethane solvate
• Formula: C21 H51 Br3 Cl6 Ga2 N6 O3
• Calculated formula: C21 H51 Br3 Cl6 Ga2 N6 O3
• SMILES: [Br-].[Br-].[Br-].[Ga]1234([OH][Ga]56([OH]1)([OH]2)[N]1(CC[N]6(CC[N]5(CC1)C)C)C)[N]1(CC[N]4(CC[N]3(CC1)C)C)C.ClCCl.ClCCl.ClCCl
• 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: 12.979 ± 0.002 Å
• b: 12.979 ± 0.002 Å
• c: 13.565 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1978.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No