Information card for entry 1568115

Structure parameters

• Formula: C9.5 H7 F N O6.5 Re
• Calculated formula: C9.5 H7 F N O6.5 Re
• SMILES: [Re]1([OH2])(OC(=O)c2[n]1cc(F)cc2)(C#[O])(C#[O])C#[O].OC
• 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: 9.7973 ± 0.0002 Å
• b: 10.6398 ± 0.0003 Å
• c: 12.744 ± 0.0003 Å
• α: 78.502 ± 0.002°
• β: 68.184 ± 0.002°
• γ: 73.235 ± 0.002°
• Cell volume: 1174.53 ± 0.05 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: 0.0221
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No