Information card for entry 7714875

Structure parameters

• Common name: [Tc(CO)3Cl(terPy)]
• Formula: C18 H11 Cl N3 O3 Tc
• Calculated formula: C18 H11 Cl N3 O3 Tc
• SMILES: [Tc]1(Cl)([n]2ccccc2c2[n]1c(ccc2)c1ncccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Induced <i>fac</i>-<i>mer</i> rearrangements in {M(CO)₃}⁺ complexes (M = Re, ^99(m)Tc) by a PNP ligand.
• Authors of publication: Besmer, Manuel Luca; Schwitter, Flurina; Battistin, Federica; Braband, Henrik; Fox, Thomas; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1434 - 1438
• a: 16.6643 ± 0.0003 Å
• b: 7.0449 ± 0.0001 Å
• c: 29.6513 ± 0.0006 Å
• α: 90°
• β: 102.168 ± 0.002°
• γ: 90°
• Cell volume: 3402.81 ± 0.11 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No