Information card for entry 7712084

Structure parameters

• Chemical name: {1-[(2-chlorophenyl)-diphenyl-methyl]imidazole}1,10-phenanthroline fac-tricarbonyl rhenium(I) hexafluorophosphate
• Formula: C37 H25 Cl F6 N4 O3 P Re
• Calculated formula: C37 H25 Cl F6 N4 O3 P Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2ccn(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)[n]2cccc3ccc4ccc[n]1c4c23.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Multifunctional organometallic compounds for the treatment of Chagas disease: Re(I) tricarbonyl compounds with two different bioactive ligands.
• Authors of publication: Soba, Mariano; Scalese, Gonzalo; Casuriaga, Federico; Pérez, Nicolás; Veiga, Nicolás; Echeverría, Gustavo A; Piro, Oscar E.; Faccio, Ricardo; Pérez-Díaz, Leticia; Gasser, Gilles; Machado, Ignacio; Gambino, Dinorah
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1623 - 1641
• a: 19.2076 ± 0.0006 Å
• b: 11.9631 ± 0.0003 Å
• c: 32.4823 ± 0.0014 Å
• α: 90°
• β: 104.958 ± 0.004°
• γ: 90°
• Cell volume: 7211 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 8
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No