Information card for entry 2223730

Structure parameters

• Chemical name: (η^5^-Cyclopentadienyl)(propionitrile-κ<i>N</i>)bis(triphenylphosphine- κ<i>P</i>)ruthenium(II) trifluoromethanesulfonate
• Formula: C45 H40 F3 N O3 P2 Ru S
• Calculated formula: C45 H40 F3 N O3 P2 Ru S
• SMILES: [Ru]1234([cH]5[cH]1[cH]2[cH]3[cH]45)([N]#CCC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: (η^5^-Cyclopentadienyl)(propionitrile-κ<i>N</i>)bis(triphenylphosphine-κ<i>P</i>)ruthenium(II) trifluoromethanesulfonate
• Authors of publication: Mauthner, Klaus; Kirchner, Karl; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1267
• a: 9.9991 ± 0.0004 Å
• b: 17.2172 ± 0.0007 Å
• c: 11.4605 ± 0.0005 Å
• α: 90°
• β: 92.126 ± 0.001°
• γ: 90°
• Cell volume: 1971.64 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes