Information card for entry 7031783

Structure parameters

• Chemical name: [RuH(OTf)(CO)(PNP)]
• Formula: C37 H36 F3 N O4 P2 Ru S
• Calculated formula: C37 H36 F3 N O4 P2 Ru S
• SMILES: [RuH]12([P](CC[N]2(CC[P]1(c1ccccc1)c1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)C#[O]
• Title of publication: Contrasting reactivity behaviour of the [RuHCl(CO)(PNP)] complex with electrophilic reagents XOTf (X = H, CH3, Me3Si).
• Authors of publication: Ramaraj, A.; Nethaji, Munirathinam; Jagirdar, Balaji R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14625 - 14635
• a: 14.9117 ± 0.0006 Å
• b: 14.9117 ± 0.0006 Å
• c: 15.5134 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3449.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No