Information card for entry 4063277

Structure parameters

• Common name: (Ru(Cp){OC(O-t-Bu)O}(eta3-PhCH-CH-CH2))[PF6]
• Formula: C19 H23 F6 O3 P Ru
• Calculated formula: C19 H23 F6.168 O3 P Ru
• SMILES: [Ru]1234567([cH]9[cH]1[cH]2[cH]3[cH]49)([O]=C(O6)OC(C)(C)C)C[CH]7=[CH]5c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, X-ray Studies, and Catalytic Allylic Amination Reactions with Ruthenium(IV) Allyl Carbonate Complexes
• Authors of publication: Ignacio Fernández; René Hermatschweiler; Paul S. Pregosin; Alberto Albinati; Silvia Rizzato
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 323 - 330
• a: 9.8687 ± 0.001 Å
• b: 11.046 ± 0.0011 Å
• c: 19.243 ± 0.002 Å
• α: 90 ± 0.002°
• β: 91.657 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 2096.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No