Information card for entry 7229405

Structure parameters

• Chemical name: Ga-HBED.H2O
• Formula: C22 H26 Ga N3 O7
• Calculated formula: C22 H26 Ga N3 O7
• SMILES: [Ga]1234(OC(=O)C[N]3(Cc3c(O1)cccc3)CC[N]4(Cc1c(O)cccc1)CC(=O)O2)[OH2].C(#N)C
• Title of publication: Comparison of macrocyclic and acyclic chelators for gallium-68 radiolabelling
• Authors of publication: Tsionou, Maria Iris; Knapp, Caroline E.; Foley, Calum A.; Munteanu, Catherine R.; Cakebread, Andrew; Imberti, Cinzia; Eykyn, Thomas R.; Young, Jennifer D.; Paterson, Brett M.; Blower, Philip J.; Ma, Michelle T.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 78
• Pages of publication: 49586
• a: 12.96001 ± 0.00014 Å
• b: 7.01939 ± 0.0001 Å
• c: 25.091 ± 0.0003 Å
• α: 90°
• β: 97.77 ± 0.001°
• γ: 90°
• Cell volume: 2261.61 ± 0.05 ų
• Cell temperature: 150.4 ± 0.5 K
• Ambient diffraction temperature: 150.4 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No