Information card for entry 4328749

Structure parameters

• Common name: [Tc(NOTA3H)(CO)3]Cl
• Formula: C15 H21 Cl N3 O9 Tc
• Calculated formula: C15 H21 Cl N3 O9 Tc
• SMILES: [Tc]12(C#[O])(C#[O])(C#[O])[N]3(CC[N]1(CC[N]2(CC3)CC(=O)O)CC(=O)O)CC(=O)O.[Cl-]
• 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: 8.794 ± 0.002 Å
• b: 8.958 ± 0.002 Å
• c: 13.342 ± 0.003 Å
• α: 94.55 ± 0.02°
• β: 98.59 ± 0.02°
• γ: 107.66 ± 0.02°
• Cell volume: 981.6 ± 0.4 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: 0.0582
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.048
• 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