Information card for entry 1556538

Structure parameters

• Formula: C15 H12 N O4 Re S
• Calculated formula: C15 H12 N O4 Re S
• SMILES: [Re]1([S](c2c(O1)cccc2)C)([n]1ccccc1)(C#[O])(C#[O])C#[O]
• 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: 8.5304 ± 0.0005 Å
• b: 8.156 ± 0.0005 Å
• c: 22.7941 ± 0.0015 Å
• α: 90°
• β: 96.365 ± 0.002°
• γ: 90°
• Cell volume: 1576.1 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections included in the refinement: 0.0372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No