Information card for entry 7021385

Structure parameters

• Formula: C17 H35 Cl3 N6 O2 P2 Ru
• Calculated formula: C17 H31 Cl2.999 N6 O2 P2 Ru
• 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: 9.2375 ± 0.0015 Å
• b: 9.25 ± 0.0015 Å
• c: 15.217 ± 0.003 Å
• α: 81.471 ± 0.004°
• β: 80.635 ± 0.003°
• γ: 87.202 ± 0.003°
• Cell volume: 1268.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No