Information card for entry 4333975

Structure parameters

• Formula: C22 H19 F6 N3 O5 P Re S
• Calculated formula: C22 H19 F6 N3 O5 P Re S
• SMILES: [Re]12([n]3ccccc3C[N]1(S(=O)(=O)c1ccc(cc1)C)Cc1[n]2cccc1)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Formation of a Metal-to-Nitrogen Bond of Normal Length by a Neutral Sufonamide Group within a Tridentate Ligand. A New Approach to Radiopharmaceutical Bioconjugation
• Authors of publication: Theshini Perera; Pramuditha Abhayawardhana; Patricia A. Marzilli; Frank R. Fronczek; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2412 - 2421
• a: 15.102 ± 0.002 Å
• b: 10.4922 ± 0.0015 Å
• c: 34.186 ± 0.004 Å
• α: 90°
• β: 100.598 ± 0.004°
• γ: 90°
• Cell volume: 5324.5 ± 1.2 ų
• Cell temperature: 200 ± 0.5 K
• Ambient diffraction temperature: 200 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No