Information card for entry 4342271

Structure parameters

• Formula: C24 H26 Ga N4 O9
• Calculated formula: C24 H26 Ga N4 O9
• SMILES: [Ga]12345OC(=O)c6[n]3c(ccc6)C[N]4([C@@H]3CCCC[C@H]3[N]5(Cc3nc(ccc3)C(=O)[O-])CC(=O)O2)CC(=O)O1.O
• Title of publication: H2CHXdedpa and H4CHXoctapa-Chiral Acyclic Chelating Ligands for (67/68)Ga and (111)In Radiopharmaceuticals.
• Authors of publication: Ramogida, Caterina F.; Cawthray, Jacqueline F.; Boros, Eszter; Ferreira, Cara L.; Patrick, Brian O.; Adam, Michael J.; Orvig, Chris
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 2017 - 2031
• a: 8.244 ± 0.003 Å
• b: 12.08 ± 0.004 Å
• c: 23.431 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.4 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No