Information card for entry 7108756

Structure parameters

• Formula: C13 H21 Ga N3 O6.5
• Calculated formula: C13 H21 Ga N3 O6.5
• SMILES: [Ga]12345OC(=O)C[N]63CC[N]4(CC([N]5(CC(=O)O2)C)(C6)C)CC(=O)O1.O
• 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: 28.8536 ± 0.0007 Å
• b: 27.2438 ± 0.0007 Å
• c: 7.57981 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5958.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• 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