Information card for entry 4113563

Structure parameters

• Common name: [Cp*Ru(PEt3)2(=C=CH2)][BPh4]
• Chemical name: (penta-hapto-pentamethylcyclopentadienyl)-bis(triethylphosphino)- (vinylidene)-ruthenium tetraphenylborate
• Formula: C48 H67 B P2 Ru
• Calculated formula: C48 H67 B P2 Ru
• SMILES: [Ru]1234([P](CC)(CC)CC)([P](CC)(CC)CC)(=C=C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.5677 ± 0.0007 Å
• b: 17.2811 ± 0.0008 Å
• c: 19.0256 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4460.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No