Information card for entry 4081880

Structure parameters

• Chemical name: Hydrido(nitrosyl)(nitrosoethane-κ<i>N</i>){bis[tris(1-methyletyl)phosphane]}rhenium(+) tetra(pentafluorophenyl)borate (-)
• Formula: C44 H48 B F20 N2 O2 P2 Re
• Calculated formula: C44 H48 B F20 N2 O2 P2 Re
• SMILES: [ReH]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(N=O)=NOCC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Efficient Lewis Acid Promoted Alkene Hydrogenations Using Dinitrosyl Rhenium(−I) Hydride Catalysts
• Authors of publication: Jiang, Yanfeng; Huang, Wenjing; Schmalle, Helmut W.; Blacque, Olivier; Fox, Thomas; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7043
• a: 20.897 ± 0.002 Å
• b: 12.7097 ± 0.0015 Å
• c: 21.218 ± 0.002 Å
• α: 90°
• β: 117.623 ± 0.01°
• γ: 90°
• Cell volume: 4993.1 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 8
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.756
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No