Information card for entry 4103452

Structure parameters

• Formula: C16 H16 Cl Ga N4 O8
• Calculated formula: C16 H16 Cl Ga N4 O8
• SMILES: C1(=O)c2cccc3C[NH]4CC[NH]5Cc6cccc7C(=O)O[Ga]45([n]23)([n]67)O1.[O-]Cl(=O)(=O)=O
• Title of publication: Acyclic Chelate with Ideal Properties for 68Ga PET Imaging Agent Elaboration
• Authors of publication: Eszter Boros; Cara L. Ferreira; Jacqueline F. Cawthray; Eric W. Price; Brian O. Patrick; Dennis W. Wester; Michael J. Adam; Chris Orvig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15726 - 15733
• a: 7.888 ± 0.0012 Å
• b: 8.9681 ± 0.0012 Å
• c: 13.264 ± 0.002 Å
• α: 87.389 ± 0.007°
• β: 77.692 ± 0.008°
• γ: 85.503 ± 0.007°
• Cell volume: 913.5 ± 0.2 ų
• Cell temperature: 103 ± 0.1 K
• Ambient diffraction temperature: 103 ± 0.1 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: 0.0256
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No