Information card for entry 4076824

Structure parameters

• Common name: [CpRu(eta1-CPMe3=CPh-eta2-CH=CHPh)(PPh3)]PF6
• Formula: C42 H41 F6 P3 Ru
• Calculated formula: C42 H41 F6 P3 Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([cH]7[cH]1[cH]2[cH]3[cH]47)[CH](=[CH]5C(=C6[P+](C)(C)C)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactions of RuCp and RuCp* Allyl Carbene Complexes: Products Derived from Activation of Phenyl, Cyclohexyl, and Methyl C−H Bonds in PPh3, PCy3, and Cp* Ligands
• Authors of publication: Rüba, Eva; Mereiter, Kurt; Schmid, Roland; Kirchner, Karl; Bustelo, Emilio; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2912
• a: 10.007 ± 0.005 Å
• b: 10.727 ± 0.006 Å
• c: 20.578 ± 0.009 Å
• α: 75.14 ± 0.02°
• β: 82.54 ± 0.02°
• γ: 65.72 ± 0.02°
• Cell volume: 1945.5 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No