Information card for entry 4065699

Structure parameters

• Common name: [TpRu{=C=C(Ph)COPh}(PMe^i^Pr~2~)(NCCH~3~)][B(C~8~H~3~F~6~)~4~].C~6~H~5~F
• Chemical name: Acetonitrile-(2-benzoyl-2-phenyl-ethenylidene)-{hydrogen-tris(pyrazolyl)borato- κ^3^-N,N',N''}-(diisopropyl-methyl-phosphino)-ruthenium (II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate fluoro-benzene solvate
• Formula: C71 H57 B2 F25 N7 O P Ru
• Calculated formula: C71 H57 B2 F25 N7 O P Ru
• SMILES: [Ru]12([P](C)(C(C)C)C(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([N]#CC)=C=C(c1ccccc1)C(=O)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.Fc1ccccc1
• Title of publication: Isomerization of Internal Alkynones to Vinylidenes in Tris(pyrazolyl)borate Ruthenium Complexes. Solution and Solid-State Kinetics
• Authors of publication: de los Ríos, Isaac; Bustelo, Emilio; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1740
• a: 12.659 ± 0.003 Å
• b: 16.205 ± 0.003 Å
• c: 19.6 ± 0.004 Å
• α: 108.86 ± 0.03°
• β: 105.85 ± 0.03°
• γ: 93.6 ± 0.03°
• Cell volume: 3609.4 ± 1.7 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: 0.0578
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No