Information card for entry 1568112

Structure parameters

• Formula: C10 H5 F3 N O6 Re
• Calculated formula: C10 H5 F3 N O6 Re
• 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: 12.926 ± 0.0001 Å
• b: 6.8177 ± 0.0001 Å
• c: 15.2153 ± 0.0002 Å
• α: 90°
• β: 112.206 ± 0.001°
• γ: 90°
• Cell volume: 1241.41 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0173
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No