Information card for entry 4112622

Structure parameters

• Common name: CpRu(CF3CO2)(PP^Ph^PF)
• Formula: C44 H37 F3 Fe O2 P2 Ru
• Calculated formula: C44 H37 F3 Fe O2 P2 Ru
• SMILES: [Ru]12345([P]([c]67[cH]8[Fe]9%10%11%12%13%14%156[c]6(CCC([P]1(c1ccccc1)c1ccccc1)[c]7%13[cH]%15[cH]8%14)[cH]9[cH]%10[cH]%11[cH]%126)(c1ccccc1)c1ccccc1)([cH]1[cH]5[cH]4[cH]3[cH]21)OC(=O)C(F)(F)F
• Title of publication: Monocyclopentadienylhydride Derivatives of Ruthenium: Stereoselective Proton Transfer and Proton-Hydride Exchange in an Extremely Short Dihydrogen Bond
• Authors of publication: Ester Cayuela; Félix A. Jalón; Blanca R. Manzano; Gustavo Espino; Walter Weissensteiner; Kurt Mereiter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7049 - 7062
• a: 11.35 ± 0.005 Å
• b: 11.543 ± 0.005 Å
• c: 16.084 ± 0.007 Å
• α: 82.07 ± 0.02°
• β: 88.66 ± 0.02°
• γ: 62.05 ± 0.02°
• Cell volume: 1841.6 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No