Information card for entry 7129277

Structure parameters

• Formula: C22 H16 Cl N2 O4 Re
• Calculated formula: C22 H16 Cl N2 O4 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)NCc1ccncc1
• 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: 8.3943 ± 0.0001 Å
• b: 10.4745 ± 0.0001 Å
• c: 23.0911 ± 0.0003 Å
• α: 90°
• β: 95.395 ± 0.001°
• γ: 90°
• Cell volume: 2021.32 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0211
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No