Information card for entry 1568101

Structure parameters

• Formula: C10 H8 N O6 Re
• Calculated formula: C10 H8 N O6 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2ccc(cc2C(=O)O1)C)[OH2]
• Title of publication: Enantioselective inhibition of the SARS-CoV-2 main protease with rhenium(i) picolinic acid complexes.
• Authors of publication: Karges, Johannes; Giardini, Miriam A.; Blacque, Olivier; Woodworth, Brendon; Siqueira-Neto, Jair L; Cohen, Seth M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 711 - 720
• a: 9.2924 ± 0.0002 Å
• b: 11.1464 ± 0.0003 Å
• c: 22.2675 ± 0.0006 Å
• α: 90°
• β: 100.09 ± 0.002°
• γ: 90°
• Cell volume: 2270.73 ± 0.1 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No