Information card for entry 4087480

Structure parameters

• Chemical name: (η^6^-1,3,5-Triiodobenzene)(η^5^-cyclopentadienyl)ruthenium(II) hexafluoridophosphate
• Formula: C11 H8 B F4 I3 Ru
• Calculated formula: C11 H8 B F4 I3 Ru
• SMILES: [Ru]123456789([c]%10([cH]5[c]4([cH]3[c]2([cH]1%10)I)I)I)[cH]1[cH]6[cH]7[cH]8[cH]91.[B](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: 7.481 ± 0.0009 Å
• b: 16.883 ± 0.002 Å
• c: 13.0316 ± 0.0016 Å
• α: 90°
• β: 105.779 ± 0.003°
• γ: 90°
• Cell volume: 1583.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No