Information card for entry 7129275

Structure parameters

• Formula: C18 H14 Cl O5 Re
• Calculated formula: C18 H14 Cl O5 Re
• SMILES: C(#[O])[Re]1234(C#[O])(C#[O])[c]5([cH]1[c]2([cH]3[c]45C)c1ccc(cc1)Cl)C(=O)OCC
• Title of publication: Organometallic Small Molecule Kinase Inhibitors – Direct Incorporation of Re and 99mTc into Opaganib®
• Authors of publication: Alberto, Roger; Lengacher, Raphael; Wang, Youchao; Braband, Henrik; Blacque, Olivier; Gasser, Gilles
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 9.167 ± 0.0002 Å
• b: 9.3602 ± 0.0001 Å
• c: 10.2239 ± 0.0002 Å
• α: 90.583 ± 0.002°
• β: 103.616 ± 0.002°
• γ: 90.83 ± 0.001°
• Cell volume: 852.43 ± 0.03 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: 0.0315
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No