Information card for entry 1573991

Structure parameters

• Formula: C8 H13 N2 O4 Re S2
• Calculated formula: C8 H13 N2 O4 Re S2
• SMILES: [Re]123(SCCN2C(=O)C[N]3(CCS1)CC(=O)O)=O
• Title of publication: Cysteine-selective [¹⁸⁸Re]Re(v) radiolabelling of a Nanobody® for targeted radionuclide therapy using a "chelate-then-click" approach.
• Authors of publication: Melis, Diana R.; Segers, Charlotte; Wellens, Jasmien; Van de Voorde, Michiel; Blacque, Olivier; Ooms, Maarten; Gasser, Gilles; Opsomer, Tomas
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 6089 - 6098
• a: 27.8226 ± 0.0004 Å
• b: 20.249 ± 0.0003 Å
• c: 8.86174 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4992.53 ± 0.13 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No