Information card for entry 4065108

Structure parameters

• Common name: pCymRuCl(MegaF)
• Formula: C32 H22 Cl4 F18 N2 Ru
• Calculated formula: C32 H22 Cl4 F18 N2 Ru
• SMILES: [Ru]123456(Cl)([N](c7cc(C(F)(F)F)cc(C(F)(F)F)c7)=C(C(F)(F)F)C=C(C(F)(F)F)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.C(Cl)(Cl)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: 14.5031 ± 0.0003 Å
• b: 10.7739 ± 0.0002 Å
• c: 24.4532 ± 0.0006 Å
• α: 90°
• β: 93.149 ± 0.002°
• γ: 90°
• Cell volume: 3815.16 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No