Information card for entry 4328752

Structure parameters

• Common name: [TcO3(eg)(tacn-ba)]Br
• Formula: C17 H28 Br N4 O4 Tc
• Calculated formula: C17 H28 Br N4 O4 Tc
• SMILES: [Tc]123([NH]4CC[NH]1CC[N]2(CC4)CC(=O)NCc1ccccc1)(=O)OCCO3.[Br-]
• Title of publication: Combining Bifunctional Chelator with (3 + 2)-Cycloaddition Approaches: Synthesis of Dual-Function Technetium Complexes
• Authors of publication: Henrik Braband; Sebastian Imstepf; Michael Benz; Bernhard Spingler; Roger Alberto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4051 - 4057
• a: 7.8503 ± 0.0003 Å
• b: 10.859 ± 0.0003 Å
• c: 12.3046 ± 0.0004 Å
• α: 106.501 ± 0.003°
• β: 93.887 ± 0.003°
• γ: 96.816 ± 0.003°
• Cell volume: 992.92 ± 0.06 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No