Information card for entry 7043398

Structure parameters

• Common name: JC455
• Chemical name: [(Z)-11-carboxy-1-diethylamino-6,9-dioxo-3-phenyl-1-thioxo-2,4,7,10-tetraazaundec-2-ene-4,7,10-triido]oxidotechnetium(V)}monohydrate; Acetone
• Formula: C21 H30 N5 O7 S Tc
• Calculated formula: C21 H30 N5 O7 S Tc
• SMILES: [Tc]123(=O)SC(=NC(=[N]1CC(=O)N2CC(=O)N3CC(=O)O)c1ccccc1)N(CC)CC.O.O=C(C)C
• Title of publication: Thiourea Derivatives as Chelating Agents for Bioconjugation of Rhenium and Technetium
• Authors of publication: Castillo Gomez, Juan Daniel; Hagenbach, Adelheid; Gerling, Ulla; Koksch, Beate; Beindorff, Nicola; Brenner, Winfried; Abram, Ulrich
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.654 ± 0.001 Å
• b: 9.687 ± 0.001 Å
• c: 17.806 ± 0.001 Å
• α: 90°
• β: 94.15 ± 0.01°
• γ: 90°
• Cell volume: 2521 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No