Information card for entry 7127069

Structure parameters

• Formula: C25 H18 F6 N O7 Re Ru
• Calculated formula: C25 H18 F6 N O7 Re Ru
• SMILES: [Re]123456789%10([c]%11%12[cH]3[cH]5[cH]4[cH]2[c]1%12C1([OH][Ru]%11(OC(=O)C(F)(F)F)([n]2c1cccc2)(C#[O])C#[O])C)[cH]1[cH]6[cH]7[cH]%10[cH]8[cH]91.[O-]C(=O)C(F)(F)F
• Title of publication: Dynamic dimer-monomer equilibrium in a cycloruthenated complex of [Re(η⁶-C₆H₆)₂]<sup/>.
• Authors of publication: Hernández-Valdés, Daniel; Wettstein, Lionel; Fernández-Terán, Ricardo; Probst, Benjamin; Fox, Thomas; Spingler, Bernhard; Nadeem, Qaisar; Alberto, Roger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 73
• Pages of publication: 10658 - 10661
• a: 12.5216 ± 0.0002 Å
• b: 12.3888 ± 0.0002 Å
• c: 16.6363 ± 0.0003 Å
• α: 90°
• β: 102.256 ± 0.002°
• γ: 90°
• Cell volume: 2521.93 ± 0.08 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No