Information card for entry 4084097

Structure parameters

• Formula: C24 H20 Cl3 F6 Fe P Ru
• Calculated formula: C24 H20 Cl3 F6 Fe P Ru
• SMILES: [Ru]123456789([c]%10([cH]1[cH]2[cH]3[cH]4[cH]5%10)C#C[c]12[cH]3[Fe]45%10%11%12%131([cH]2[cH]4[cH]35)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Synthesis, Crystal Structures, and Electrochemical Behavior of Fe‒Ru Heterobimetallic Complexes with Bridged Metallocene Units
• Authors of publication: Schulz, Jiří; Uhlík, Filip; Speck, J. Matthäus; Císařová, Ivana; Lang, Heinrich; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 5020
• a: 17.4315 ± 0.0003 Å
• b: 10.9696 ± 0.0002 Å
• c: 14.0181 ± 0.0003 Å
• α: 90°
• β: 108.43 ± 0.001°
• γ: 90°
• Cell volume: 2543.01 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No