Information card for entry 4333974

Structure parameters

• Formula: C24 H25 F6 N3 O6 P Re S
• Calculated formula: C24 H23 F6 N3 O6 P Re S
• SMILES: [Re]12([n]3ccccc3C[N]1(S(=O)(=O)c1c(cc(cc1C)C)C)Cc1[n]2cccc1)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].O
• 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: 14.353 ± 0.002 Å
• b: 15.01 ± 0.002 Å
• c: 16.028 ± 0.003 Å
• α: 110.298 ± 0.008°
• β: 115.806 ± 0.007°
• γ: 96.429 ± 0.009°
• Cell volume: 2770.6 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No