Information card for entry 7040939

Structure parameters

• Chemical name: [Ru(Cp)(PPh2NBn2)(MeCN)]PF6
• Formula: C41 H50 F6 N3 O P3 Ru
• Calculated formula: C41 H50 F6 N3 O P3 Ru
• SMILES: [Ru]12345([P]6(CN(C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)([N]#CC)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Catalytic cyclization and competitive deactivation with Ru(P(R)2N(R')2) complexes.
• Authors of publication: Stubbs, J. M.; Bow, J.-P. J.; Hazlehurst, R. J.; Blacquiere, J. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17100 - 17103
• a: 10.832 ± 0.003 Å
• b: 13.759 ± 0.003 Å
• c: 15.524 ± 0.005 Å
• α: 99.505 ± 0.007°
• β: 94.478 ± 0.01°
• γ: 104.276 ± 0.005°
• Cell volume: 2194.3 ± 1.1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0564
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No