Information card for entry 4064695

Structure parameters

• Chemical name: {κ^2^ N,P-2-[(Diisopropylphosphanyl)-methyl]-pyridine}- {κ^3^ N,N',N''-hydro-tris(pyrazolyl)borate}-(2-phenyl-2-O-methylcarboxy- ethylidene)-ruthenium (II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate
• Formula: C63 H50 B2 F24 N7 O2 P Ru
• Calculated formula: C63 H50 B2 F24 N7 O2 P Ru
• 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: 12.484 ± 0.003 Å
• b: 13.946 ± 0.003 Å
• c: 20.184 ± 0.004 Å
• α: 74.11 ± 0.03°
• β: 77.51 ± 0.03°
• γ: 85.73 ± 0.03°
• Cell volume: 3299.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No