Information card for entry 7104500

Structure parameters

• Formula: C19 H41 Cu N11 O12
• Calculated formula: C19 H41 Cu N11 O12
• SMILES: [Cu]12345[NH]6CC[NH]4CC4(NC(=O)CCCC(=O)O)C[NH]1CC[NH]2CC([NH3+])(C[NH]3CC[NH]5C4)C6.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: A new bifunctional chelator for copper radiopharmaceuticals: a cage amine ligand with a carboxylate functional group for conjugation to peptides.
• Authors of publication: Ma, Michelle T; Karas, John A; White, Jonathan M; Scanlon, Denis; Donnelly, Paul S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 3237 - 3239
• a: 8.345 ± 0.005 Å
• b: 12.231 ± 0.005 Å
• c: 26.941 ± 0.005 Å
• α: 90°
• β: 93.658 ± 0.005°
• γ: 90°
• Cell volume: 2744 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.1648
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No