Information card for entry 4087479

Structure parameters

• Chemical name: (1,4-η^6^-Diiodobenzene)(η^5^-cyclopentadienyl)ruthenium(II) hexafluoridophosphate
• Formula: C11 H9 F6 I2 P Ru
• Calculated formula: C11 H9 F6 I2 P Ru
• SMILES: [Ru]123456789([c]%10([cH]1[cH]2[c]3(I)[cH]4[cH]5%10)I)[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: 7.9185 ± 0.0003 Å
• b: 13.1681 ± 0.0004 Å
• c: 15.0138 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.51 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No