Information card for entry 7106465

Structure parameters

• Formula: C32 H32 F6 N O5 P3 Re S Sb
• Calculated formula: C32 H32 F6 N O5 P3 Re S Sb
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CP(c2ccccc2)(c2ccccc2)=[N]2P(OCC)(OCC)=[S][Re]12(C#[O])(C#[O])C#[O].F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Re(I) Catalysed Isomerisation of Propargylic Alcohols into α,β-Unsaturated Carbonyl Compounds: An Unprecedented Recyclable Catalytic System in Ionic Liquids.
• Authors of publication: García-Álvarez, Joaquún; Díez, Josefina; Gimeno, José; Seifried, Christine M.
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6470 - 6472
• a: 11.2549 ± 0.0002 Å
• b: 18.963 ± 0.0003 Å
• c: 36.8567 ± 0.0008 Å
• α: 90°
• β: 98.605 ± 0.002°
• γ: 90°
• Cell volume: 7777.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.684
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No