Information card for entry 4078340

Structure parameters

• Formula: C49 H53 Cl3 F6 Fe2 O3 P2 Ru
• Calculated formula: C49 H53 Cl3 F6 Fe2 O3 P2 Ru
• SMILES: [Ru]12345(Cl)([P]([c]67[cH]8[Fe]9%10%11%12%13%146([cH]8[cH]9[cH]7%10)[c]6([cH]%11[cH]%12[cH]%13[cH]%146)C(=O)O)(c6ccccc6)c6ccccc6)([c]6([c]4([c]5([c]3([c]2([c]16C)C)C)C)C)C)=C(OC)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Ferrocene-Containing (η6-Hexamethylbenzene)ruthenium(II) Methoxycarbenes: Synthesis, Structure, and Electrochemistry
• Authors of publication: Štěpnička, Petr; Gyepes, Róbert; Lavastre, Olivier; Dixneuf, Pierre H.
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 5089
• a: 12.072 ± 0.001 Å
• b: 14.47 ± 0.002 Å
• c: 14.999 ± 0.002 Å
• α: 104.11 ± 0.01°
• β: 99.663 ± 0.008°
• γ: 93.773 ± 0.009°
• Cell volume: 2489.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1749
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections: 0.208
• Weighted residual factors for significantly intense reflections: 0.163
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No