Information card for entry 4064694

Structure parameters

• Chemical name: {hydrogen-tris(pyrazolyl)borato-κ^3^-N,N',N''}-{2-(diisopropyl-phosphanyl- mercapto)-pyridine-κ^2^-P,N}-{(2-phenyl-2-methylcarbonyl)-ethenylidene}- ruthenium(II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate
• Formula: C62 H48 B2 F24 N7 O P Ru S
• Calculated formula: C62 H48 B2 F24 N7 O P Ru S
• SMILES: [Ru]123([P](Sc4[n]3cccc4)(C(C)C)C(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)=C=C(C(=O)C)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
• 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: 11.765 ± 0.002 Å
• b: 16.274 ± 0.003 Å
• c: 18.114 ± 0.004 Å
• α: 87.45 ± 0.03°
• β: 71.52 ± 0.03°
• γ: 79.53 ± 0.03°
• Cell volume: 3234.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No