Information card for entry 1568094

Structure parameters

• Formula: C9 H5 F N O6 Re
• Calculated formula: C9 H5 F N O6 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2cccc(c2C(=O)O1)F)[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: 7.1094 ± 0.0002 Å
• b: 8.1861 ± 0.0003 Å
• c: 9.3662 ± 0.0003 Å
• α: 92.147 ± 0.003°
• β: 94.856 ± 0.002°
• γ: 90.442 ± 0.003°
• Cell volume: 542.73 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No