Information card for entry 4314872

Structure parameters

• Formula: C17 H31 Cu N7 O3 S2
• Calculated formula: C17 H31 Cu N7 O3 S2
• SMILES: CNC1=N[N]2=C(C(C)=[N]3[Cu]2(S1)SC(=N3)NCCNC(=O)OC(C)(C)C)C.CC(=O)C
• Title of publication: Versatile New Bis(thiosemicarbazone) Bifunctional Chelators: Synthesis, Conjugation to Bombesin(7-14)-NH2, and Copper-64 Radiolabeling
• Authors of publication: Brett M. Paterson; John A. Karas; Denis B. Scanlon; Jonathan M. White; Paul S. Donnelly
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1884 - 1893
• a: 9.0904 ± 0.0006 Å
• b: 11.5022 ± 0.0009 Å
• c: 12.4161 ± 0.0009 Å
• α: 78.916 ± 0.006°
• β: 72.47 ± 0.006°
• γ: 85.134 ± 0.006°
• Cell volume: 1214.34 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No