Information card for entry 7043396

Structure parameters

• Common name: JC301
• Chemical name: [(Z)-11-carboxy-1-morpholino-6,9-dioxo-3-phenyl-1- thioxo-2,4,7,10-tetraazaundec-2-ene-4,7,10-triido]oxidorhenium(V)} monohydrate
• Formula: C18 H22 N5 O7 Re S
• Calculated formula: C18 H22 N5 O7 Re S
• 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: 10.313 ± 0.001 Å
• b: 10.47 ± 0.001 Å
• c: 19.742 ± 0.002 Å
• α: 90°
• β: 93.17 ± 0.01°
• γ: 90°
• Cell volume: 2128.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No