Information card for entry 4112621

Structure parameters

• Common name: CpRuH(PP^Ph^PF)
• Formula: C42 H38 Fe P2 Ru
• Calculated formula: C42 H38 Fe P2 Ru
• SMILES: [RuH]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]2[cH]3[cH]4[cH]51
• 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: 11.318 ± 0.007 Å
• b: 11.675 ± 0.007 Å
• c: 13.253 ± 0.008 Å
• α: 93.94 ± 0.02°
• β: 97.22 ± 0.02°
• γ: 106.93 ± 0.02°
• Cell volume: 1651.8 ± 1.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No