Information card for entry 7038585

Structure parameters

• Formula: C22 H23 Cl2 F2 O P Ru
• Calculated formula: C22 H23 Cl2 F2 O P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](O)(c6ccc(F)cc6)c6ccc(F)cc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
• Title of publication: [RuCl2(η(6)-p-cymene)] complexes bearing phosphinous acid ligands: preparation, application in C-H bond functionalization and mechanistic investigations.
• Authors of publication: Graux, Lionel V.; Giorgi, Michel; Buono, Gérard; Clavier, Hervé
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6491 - 6502
• a: 13.0912 ± 0.0003 Å
• b: 11.0395 ± 0.0002 Å
• c: 16.0317 ± 0.0004 Å
• α: 90°
• β: 95.422 ± 0.002°
• γ: 90°
• Cell volume: 2306.54 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No