Information card for entry 4113562

Structure parameters

• Common name: [Ru(Cp*)(PEt3)2(H)(kappa1-CCH)]BPh4
• Chemical name: (penta-hapto-pentamethylcyclopentadienyl)-bis(triethylphosphino)- alkynyl-hydride-ruthenium tetraphenylborate
• Formula: C48 H67 B P2 Ru
• Calculated formula: C48 H67 B P2.087 Ru1.053
• Title of publication: First X-ray Characterization and Theoretical Study of π-Alkyne, Alkynyl-Hydride, and Vinylidene Isomers for the Same Transition Metal Fragment [Cp*Ru(PEt3)2]+
• Authors of publication: Emilio Bustelo; Jorge J. Carbó; Agustí Lledós; Kurt Mereiter; M. Carmen Puerta; Pedro Valerga
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3311 - 3321
• a: 13.604 ± 0.002 Å
• b: 16.518 ± 0.003 Å
• c: 19.219 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4318.7 ± 1.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No