Information card for entry 7153349

Structure parameters

• Formula: C10 H13 N2 O7 Re
• Calculated formula: C10 H13 N2 O7 Re
• SMILES: [Re]12([NH2]C(C(=O)O2)(C[NH2]1)CCCC(=O)O)(C#[O])(C#[O])C#[O]
• Title of publication: Syntheses of bifunctional 2,3-diamino propionic acid-based chelators as small and strong tripod ligands for the labelling of biomolecules with (99m)Tc.
• Authors of publication: Liu, Yu; Oliveira, Bruno L.; Correia, João D G; Santos, Isabel C.; Santos, Isabel; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2829 - 2839
• a: 6.7581 ± 0.0001 Å
• b: 8.7934 ± 0.0002 Å
• c: 11.489 ± 0.0002 Å
• α: 86.1958 ± 0.0016°
• β: 79.7708 ± 0.0016°
• γ: 83.874 ± 0.0017°
• Cell volume: 667.28 ± 0.02 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No