Information card for entry 7043803

Structure parameters

• Formula: C18 H37 F3 N6 O7.25 P2 Ru S
• Calculated formula: C18 H37 F3 N6 O7.25 P2 Ru S
• Title of publication: Water and catalytic isomerization of linear allylic alcohols by [RuCp(H2O-κO)(PTA)2](+) (PTA = 1,3,5-triaza-7-phosphaadamantane).
• Authors of publication: Scalambra, Franco; Serrano-Ruiz, Manuel; Romerosa, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 9.1001 ± 0.0002 Å
• b: 10.7058 ± 0.0003 Å
• c: 15.0268 ± 0.0003 Å
• α: 76.368 ± 0.002°
• β: 80.526 ± 0.002°
• γ: 78.26 ± 0.002°
• Cell volume: 1382.46 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No