Information card for entry 7040099

Structure parameters

• Formula: C18 H22 Cl3 O2 P Ru
• Calculated formula: C18 H22 Cl3 O2 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](Cl)(c6occc6)c6occc6)[CH](=[C]4(C5)C)CC[CH]1=[C]2(C3)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: 8.4372 ± 0.0005 Å
• b: 10.1173 ± 0.0006 Å
• c: 12.3447 ± 0.0006 Å
• α: 96.948 ± 0.005°
• β: 105.301 ± 0.005°
• γ: 100.354 ± 0.005°
• Cell volume: 983.99 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No