Information card for entry 7108757

Structure parameters

• Formula: C15 H26 Ga N3 O7
• Calculated formula: C15 H26 Ga N3 O7
• SMILES: [Ga]12345OC(=O)[C@H]([N]63CC[N]4(CC([NH]5[C@@H](C(=O)O2)C)(C6)C)[C@@H](C(=O)O1)C)C.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: 7.58267 ± 0.0002 Å
• b: 12.6657 ± 0.0003 Å
• c: 9.2185 ± 0.0002 Å
• α: 90°
• β: 100.735 ± 0.003°
• γ: 90°
• Cell volume: 869.85 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• 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