Information card for entry 4084096

Structure parameters

• Formula: C29 H33 Cl3 Fe Ru
• Calculated formula: C29 H33 Cl3 Fe Ru
• SMILES: [Ru]123456789([c]%10(/C=C/[c]%11%12[Fe]%13%14%15%16%17%18%19([cH]%11[cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%16[cH]%17[cH]%18[cH]%19%11)[cH]1[cH]2[cH]3[cH]4[cH]5%10)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[Cl-].ClCCl
• 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: 7.3581 ± 0.0002 Å
• b: 9.2401 ± 0.0002 Å
• c: 39.8452 ± 0.001 Å
• α: 90°
• β: 95.061 ± 0.001°
• γ: 90°
• Cell volume: 2698.5 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No