Information card for entry 4064693

Structure parameters

• Common name: [(η^5^-C~5~Me~5~)Ru{η^2^-PhCCCOPh}{κ^2^ P,N-^i^Pr~2~PNH(C~5~H~4~N)}] [BPh~4~]
• Chemical name: {(diisopropyl-phosphanyl)-(pyridin-2-yl)-amine-κ^2^-P,N}-(η^5^-pentamethyl- cyclopentadienyl)-(dihapto-1,3-diphenyl-propynone)-ruthenium (II) tetraphenylborate
• Formula: C60 H64 B N2 O P Ru
• Calculated formula: C60 H64 B N2 O P Ru
• SMILES: [Ru]123456([P](Nc7[n]1cccc7)(C(C)C)C(C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[C](#[C]6c1ccccc1)C(=O)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Internal Alkyne Isomerization to Vinylidene versus Stable π-Alkyne: Theoretical and Experimental Study on the Divergence of Analogous Cp*Ru and TpRu Systems
• Authors of publication: Singh, Vinay K.; Bustelo, Emilio; de los Ríos, Isaac; Macías-Arce, Ignacio; Puerta, M. Carmen; Valerga, Pedro; Ortuño, Manuel Ángel; Ujaque, Gregori; Lledós, Agustí
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4014
• a: 13.599 ± 0.003 Å
• b: 13.869 ± 0.003 Å
• c: 13.899 ± 0.003 Å
• α: 70.76 ± 0.03°
• β: 84.98 ± 0.03°
• γ: 89.92 ± 0.03°
• Cell volume: 2464.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No