Information card for entry 1513701

Structure parameters

• Chemical name: (1-benzyl-4,7-dimethyl-1,4,7-triazonane-N,N',N")-trichloro-indium(III)
• Formula: C15 H25 Cl3 In N3
• Calculated formula: C15 H25 Cl3 In N3
• SMILES: [In]12(Cl)(Cl)(Cl)[N]3(C)CC[N]1(C)CC[N]2(CC3)Cc1ccccc1
• 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: 7.2893 ± 0.0015 Å
• b: 15.026 ± 0.004 Å
• c: 18.528 ± 0.004 Å
• α: 90°
• β: 100.924 ± 0.015°
• γ: 90°
• Cell volume: 1992.6 ± 0.8 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: 0.0758
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No