Information card for entry 7108758

Structure parameters

• Formula: C17 H20 Ga N3 O6
• Calculated formula: C17 H20 Ga N3 O6
• SMILES: [Ga]12345OC(=O)C[N]63CC[N]4(CC([NH]5CC(=O)O2)(C6)c2ccccc2)CC(=O)O1
• Title of publication: Structure and stability of hexadentate complexes of ligands based on AAZTA for efficient PET labelling with gallium-68
• Authors of publication: Bradley P. Waldron; David Parker; Carsten Burchardt; Dmitry S. Yufit; Melanie Zimny; Frank Roesch
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 579
• a: 10.6961 ± 0.0008 Å
• b: 13.0778 ± 0.0012 Å
• c: 13.8414 ± 0.0012 Å
• α: 116.076 ± 0.009°
• β: 105.208 ± 0.007°
• γ: 92.002 ± 0.007°
• Cell volume: 1652.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1144
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No