Information card for entry 4065106

Structure parameters

• Common name: BzRuOTf(m-MeNacNacMe)
• Formula: C28 H31 F3 N2 O3 Ru S
• Calculated formula: C28 H31 F3 N2 O3 Ru S
• SMILES: [Ru]123456([N](c7cc(cc(c7)C)C)=C(C)C=C(N1c1cc(cc(c1)C)C)C)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.9664 ± 0.0012 Å
• b: 14.3848 ± 0.0017 Å
• c: 16.505 ± 0.002 Å
• α: 73.464 ± 0.008°
• β: 74.038 ± 0.007°
• γ: 63.144 ± 0.008°
• Cell volume: 2794.1 ± 0.6 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: 0.038
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No