Information card for entry 1556539

Structure parameters

• Formula: C20.5 H15 Cl N O5 Re
• Calculated formula: C20.5 H15 Cl N O5 Re
• Title of publication: Expanding medicinal chemistry into 3D space: metallofragments as 3D scaffolds for fragment-based drug discovery
• Authors of publication: Morrison, Christine N.; Prosser, Kathleen E.; Stokes, Ryjul W.; Cordes, Anna; Metzler-Nolte, Nils; Cohen, Seth M.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1216 - 1225
• a: 20.753 ± 0.002 Å
• b: 7.0352 ± 0.0008 Å
• c: 13.7941 ± 0.0018 Å
• α: 90°
• β: 105.388 ± 0.007°
• γ: 90°
• Cell volume: 1941.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No