Information card for entry 1505028

Structure parameters

• Formula: C23 H36 Cl Cu N5 O8
• Calculated formula: C23 H34 Cl Cu N5 O8
• SMILES: [Cu]12345[O]=C(Nc6ccccc6)C[N]63CC[N]35CCC[N]4(CC(=O)O1)CC[N]2(CCC6)CC3.Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Synthesis, characterization and in vivo studies of Cu(II)-64-labeled cross-bridged tetraazamacrocycle-amide complexes as models of peptide conjugate imaging agents.
• Authors of publication: Sprague, Jennifer E.; Peng, Yijie; Fiamengo, Ashley L.; Woodin, Katrina S.; Southwick, Evan A.; Weisman, Gary R.; Wong, Edward H.; Golen, James A.; Rheingold, Arnold L.; Anderson, Carolyn J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 2527 - 2535
• a: 21.134 ± 0.004 Å
• b: 10.7258 ± 0.0016 Å
• c: 23.111 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5238.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No