Information card for entry 4065111

Structure parameters

• Formula: C66 H37 B F42 N2 O Ru
• Calculated formula: C66 H37 B F42 N2 O Ru
• SMILES: [Ru]1234567([N](c8cc(C(F)(F)F)cc(C(F)(F)F)c8)=C(C(F)(F)F)C(C(C(F)(F)F)=[N]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2C=O)[c]1([cH]7[cH]6[c]5([cH]4[cH]31)C)C(C)C.[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Application of Electron-Withdrawing Coordinatively Unsaturated η6-Arene β-Diketiminato‒Ruthenium Complexes in Lewis Acid Catalyzed Diels‒Alder Reactions
• Authors of publication: Schreiber, Dominique F.; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5381
• a: 12.7871 ± 0.0003 Å
• b: 12.8768 ± 0.0003 Å
• c: 21.0475 ± 0.0005 Å
• α: 90.011 ± 0.002°
• β: 103.871 ± 0.002°
• γ: 94.406 ± 0.002°
• Cell volume: 3353.99 ± 0.14 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: 0.051
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No