Information card for entry 7021384

Structure parameters

• Formula: C19 H39 Cl3 N6 O3 P2 Ru S
• Calculated formula: C19 H37 Cl3 N6 O3 P2 Ru S
• Title of publication: Catalytic isomerization of allylic alcohols in water by [RuClCp(PTA)2], [RuClCp(HPTA)2]Cl2·2H2O, [RuCp(DMSO-κS)(PTA)2]Cl, [RuCp(DMSO-κS)(PTA)2](OSO2CF3) and [RuCp(DMSO-κS)(HPTA)2]Cl3·2H2O.
• Authors of publication: Serrano-Ruiz, Manuel; Lorenzo-Luis, Pablo; Romerosa, Antonio; Mena-Cruz, Adrian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 7622 - 7630
• a: 12.2596 ± 0.0003 Å
• b: 18.5862 ± 0.0005 Å
• c: 12.4045 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2826.48 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No