Information card for entry 4065107

Structure parameters

• Common name: BzRuCl(megaF)
• Formula: C27 H13 Cl F18 N2 Ru
• Calculated formula: C27 H13 Cl F18 N2 Ru
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)N1[Ru]23456([cH]7[cH]6[cH]5[cH]4[cH]3[cH]27)([N](=C(C=C1C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• 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: 13.2799 ± 0.0003 Å
• b: 12.6155 ± 0.0002 Å
• c: 17.3582 ± 0.0004 Å
• α: 90°
• β: 99.075 ± 0.002°
• γ: 90°
• Cell volume: 2871.66 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No