Information card for entry 7223479

Structure parameters

• Common name: Copper NOTThia complex nitrate
• Formula: C18 H24 Cu N8 O6 S3
• Calculated formula: C18 H24 Cu N8 O6 S3
• SMILES: [Cu]12345[N]6(CC[N]1(CC[N]2(CC6)Cc1scc[n]51)Cc1scc[n]41)Cc1scc[n]31.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Synthesis,64Cu-labeling and PET imaging of 1,4,7-triazacyclononane derived chelators with pendant azaheterocyclic arms
• Authors of publication: Gotzmann, Carla; Braun, Friederike; Bartholomä, Mark D
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.3376 ± 0.0003 Å
• b: 16.3381 ± 0.0006 Å
• c: 17.214 ± 0.0006 Å
• α: 90°
• β: 95.926 ± 0.002°
• γ: 90°
• Cell volume: 2332.37 ± 0.15 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No