Information card for entry 4076828

Structure parameters

• Common name: [Ru(eta6-C5Me4CH2){eta4-CH2=C(CH2)3C=CHPEt3}]PF6
• Formula: C23 H38 F6 P2 Ru
• Calculated formula: C23 H38 F6 P2 Ru
• SMILES: [Ru]12345678([C]9([C]1(=[C]2([C]3(=[C]49C)C)C)C)=[CH2]5)[CH2]=[C]16[C]7(=[CH]8[P+](CC)(CC)CC)CCC1.[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: 8.032 ± 0.003 Å
• b: 8.888 ± 0.003 Å
• c: 18.442 ± 0.007 Å
• α: 85.38 ± 0.02°
• β: 79.46 ± 0.02°
• γ: 86.59 ± 0.02°
• Cell volume: 1288.8 ± 0.8 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: 0.0689
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No