Information card for entry 4087481

Structure parameters

• Chemical name: (Ferrocenylethindiyl-η^6^-benzene)(η^5^-cyclopentadienyl) ruthenium(II) hexafluoridophosphate
• Formula: C23 H19 F6 Fe P Ru
• Calculated formula: C23 H19 F6 Fe P Ru
• SMILES: [Ru]123456789([c]%10([cH]5[cH]4[cH]3[cH]2[cH]1%10)C#C[c]12[Fe]345%10%11%12%13([cH]%14[cH]%10[cH]5[cH]4[cH]3%14)[cH]1[cH]%11[cH]%12[cH]2%13)[cH]1[cH]9[cH]8[cH]7[cH]61.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Stille Cross-Coupling Reaction with Cationic [(η5-Cp)(η6-C6H6‒xIx)Ru]+ Complexes as Key for Ethynyl-Bridged Homo- and Heteronuclear Sandwich Compounds
• Authors of publication: Ziemann, Elisabeth A.; Baljak, Sladjana; Steffens, Stefan; Stein, Timo; Van Steerteghem, Nick; Asselberghs, Inge; Clays, Koen; Heck, Jürgen
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1692
• a: 18.7608 ± 0.0009 Å
• b: 48.464 ± 0.002 Å
• c: 9.2144 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8377.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No