Information card for entry 4076827

Structure parameters

• Common name: [RuCp(eta4-CH(C6H9)CHC(C6H9)CH-PCy2(eta1-C6H10))]PF6
• Formula: C39 H58 F6 P2 Ru
• Calculated formula: C39 H58 F6 P2 Ru
• SMILES: [Ru]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[CH]([P+]([C@H]1[C@H]8CCCC1)(C1CCCCC1)C1CCCCC1)=[C]5([CH]6=[CH]7C1=CCCCC1)C1=CCCCC1.[P](F)(F)(F)(F)(F)[F-].[Ru]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[CH]([P+]([C@@H]1[C@@H]8CCCC1)(C1CCCCC1)C1CCCCC1)=[C]5([CH]6=[CH]7C1=CCCCC1)C1=CCCCC1.[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: 20.101 ± 0.004 Å
• b: 10.857 ± 0.003 Å
• c: 17.249 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3764.4 ± 1.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No