Information card for entry 1568108

Structure parameters

• Formula: C9 H7 N O7.5 Re
• Calculated formula: C9 H7 N O7.5 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2cccc(c2C(=O)O1)O)[OH2].O
• 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: 9.8967 ± 0.0003 Å
• b: 10.5952 ± 0.0003 Å
• c: 12.8653 ± 0.0002 Å
• α: 106.448 ± 0.002°
• β: 105.596 ± 0.003°
• γ: 103.191 ± 0.003°
• Cell volume: 1176.62 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No