Information card for entry 4069641

Structure parameters

• Common name: [CpRu(COD)(MeCN)]PF6
• Chemical name: h5-Cyclopentadienyl-(h4-(Z,Z)-1,5-cyclooctadiene)- (h1-acetonitrile)-ruthenium(II) hexafluorophosphate
• Formula: C15 H20 F6 N P Ru
• Calculated formula: C15 H20 F6 N P Ru
• SMILES: [Ru]1234567([N]#CC)([cH]8[cH]1[cH]2[cH]3[cH]48)[CH]1=[CH]5CC[CH]6=[CH]7CC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: [CpRu(η6-naphthalene)]PF6as Precursor in Complex Synthesis and Catalysis with the Cyclopentadienyl-Ruthenium(II) Cation
• Authors of publication: Hintermann, Lukas; Xiao, Li; Labonne, Aurélie; Englert, Ulli
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5739
• a: 15.4248 ± 0.0014 Å
• b: 14.9326 ± 0.0014 Å
• c: 7.1632 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1649.9 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No