Information card for entry 2231965

Structure parameters

• Common name: 1344 [RuCl(p-cym)(Walphos-002-1)]PF6
• Chemical name: (<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(η^6^-<i>p</i>-cymene){1-[1- (diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene- κ^2^<i>P</i>,<i>P</i>'}ruthenium(II) hexafluoridophosphate
• Formula: C52 H50 Cl F6 Fe P3 Ru
• Calculated formula: C52 H50 Cl F6 Fe P3 Ru
• SMILES: [Ru]123456(Cl)([P](c7c([c]89[cH]%10[Fe]%11%12%13%14%15%168([c]9([cH]%11[cH]%10%12)[C@H]([P]1(c1ccccc1)c1ccccc1)C)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)cccc7)(c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(η^6^-<i>p</i>-cymene){1-[1-(diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene-κ^2^<i>P</i>,<i>P</i>'}ruthenium(II) hexafluoridophosphate
• Authors of publication: Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1379 - m1380
• a: 12.7479 ± 0.0008 Å
• b: 15.8091 ± 0.001 Å
• c: 22.8897 ± 0.0015 Å
• α: 90°
• β: 97.378 ± 0.002°
• γ: 90°
• Cell volume: 4574.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes