Information card for entry 1556540

Structure parameters

• Formula: C13 H11 N2 O6 Re
• Calculated formula: C13 H11 N2 O6 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2ccn(C)c2)[O]=C2C=COC(=C2O1)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: 9.108 ± 0.0005 Å
• b: 9.5099 ± 0.0005 Å
• c: 9.7673 ± 0.0005 Å
• α: 70.669 ± 0.002°
• β: 80.012 ± 0.002°
• γ: 61.781 ± 0.002°
• Cell volume: 703.28 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0233
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No