Information card for entry 4068842

Structure parameters

• Common name: [(η^5^-C~5~Me~5~)Ru{C-CH=CPh~2~}(PEt~3~)~2~] [B(C~8~H~3~F~6~)~4~]~2~.2(FC~6~H~5~)
• Chemical name: (3,3-diphenylprop-2-en-1-ynyl)-(η^5^-pentamethylcyclopentadienyl)-bis(triethyl phosphine)-ruthenium(II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate 2 fluorobenzene solvate
• Formula: C113 H90 B2 F50 P2 Ru
• Calculated formula: C113 H90 B2 F50 P2 Ru
• SMILES: [Ru]1234([P](CC)(CC)CC)([P](CC)(CC)CC)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)#CC=C(c1ccccc1)c1ccccc1.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Fc1ccccc1.Fc1ccccc1
• Title of publication: Allenylidene/Alkenylcarbyne Synthesis and Reactivity in Ruthenium Complexes with Monodentate Phosphine Ligands
• Authors of publication: Pino-Chamorro, Jose Angel; Bustelo, Emilio; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1546
• a: 14.05 ± 0.003 Å
• b: 14.112 ± 0.003 Å
• c: 30.307 ± 0.006 Å
• α: 90.02 ± 0.03°
• β: 102.82 ± 0.03°
• γ: 108.58 ± 0.03°
• Cell volume: 5537 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No