Information card for entry 7028983

Structure parameters

• Formula: C15 H13 F6 P Ru
• Calculated formula: C15 H13 F6 P Ru
• SMILES: [Ru]123456789([cH]%10[cH]4[cH]3[cH]1[cH]2%10)[c]12cccc[c]71[cH]6[cH]5[cH]9[cH]82.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: [Ru(η(5)-C5H5)(η(6)-C10H8)]PF6 as a catalyst precursor for the one-pot direct C-H alkenylation of nitrogen heterocycles.
• Authors of publication: Lynam, Jason M.; Milner, Lucy M.; Mistry, Neetisha S.; Slattery, John M.; Warrington, Sally R.; Whitwood, Adrian C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4565 - 4572
• a: 9.2345 ± 0.0003 Å
• b: 21.0319 ± 0.001 Å
• c: 15.3415 ± 0.0008 Å
• α: 90°
• β: 93.266 ± 0.004°
• γ: 90°
• Cell volume: 2974.8 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No