Information card for entry 7040096

Structure parameters

• Formula: C22 H27 Cl2 O P Ru
• Calculated formula: C22 H27 Cl2 O P Ru
• SMILES: C1[C]2(C)=[CH]3CC[CH]4=[C]5(C[Ru]12345(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)O)C
• Title of publication: Bis(allyl)-ruthenium(iv) complexes with phosphinous acid ligands as catalysts for nitrile hydration reactions.
• Authors of publication: Tomás-Mendivil, Eder; Francos, Javier; González-Fernández, Rebeca; González-Liste, Pedro J; Borge, Javier; Cadierno, Victorio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13590 - 13603
• a: 8.9441 ± 0.0001 Å
• b: 14.5843 ± 0.0002 Å
• c: 16.6608 ± 0.0002 Å
• α: 90°
• β: 96.085 ± 0.001°
• γ: 90°
• Cell volume: 2161.05 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No