Information card for entry 1556536

Structure parameters

• Formula: C15 H13 N2 O5 Re
• Calculated formula: C15 H13 N2 O5 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2ccccc2)OC2=CN(C(=CC2=[O]1)C)C
• 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: 6.345 ± 0.0002 Å
• b: 14.5492 ± 0.0005 Å
• c: 16.7909 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1550.05 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No