Information card for entry 1568118

Structure parameters

• Formula: C20 H16 N4 O15 Re2
• Calculated formula: C20 H16 N4 O15 Re2
• 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: 10.938 ± 0.0003 Å
• b: 11.4782 ± 0.0003 Å
• c: 12.8234 ± 0.0003 Å
• α: 101.726 ± 0.002°
• β: 111.1 ± 0.003°
• γ: 109.637 ± 0.003°
• Cell volume: 1314.84 ± 0.08 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: 0.0201
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No