Information card for entry 1513698

Structure parameters

• Chemical name: trichloro-(1,4,7-trimethyl-1,4,7-triazonane-N,N',N")aluminium(III)
• Formula: C9 H21 Al Cl3 N3
• Calculated formula: C9 H21 Al Cl3 N3
• SMILES: [Al]12(Cl)(Cl)(Cl)[N]3(C)CC[N]1(C)CC[N]2(C)CC3
• 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: 12.128 ± 0.005 Å
• b: 7.185 ± 0.002 Å
• c: 15.695 ± 0.006 Å
• α: 90°
• β: 90.07 ± 0.05°
• γ: 90°
• Cell volume: 1367.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No