Information card for entry 4063894

Structure parameters

• Common name: [Ru{η^5^-C~5~(CH~3~)~5~}{κ^2^ P,N- ^i^Pr~2~PNHpy}][PF~6~]
• Chemical name: Carbonyl-(Pentahapto-pentamethylcyclopentadienyl)-(2-diisopropylphosphineamine -pyridine)-ruthenium (II) hexafluorophosphate
• Formula: C22 H34 F6 N2 O P2 Ru
• Calculated formula: C22 H34 F6 N2 O P2 Ru
• SMILES: [Ru]12345([P](Nc6[n]1cccc6)(C(C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Nucleophilic Addition Reactions to Allenylidene Complexes of Ruthenium Bearing Hemilabile P,N Ligands: Isolation of the Vinylcarbene Complex [Cp*Ru═CHCH═CPh2(iPr2PNHPy)][PF6]
• Authors of publication: Hyder, Iqbal; Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 726
• a: 11.7839 ± 0.0007 Å
• b: 15.3362 ± 0.0009 Å
• c: 14.5275 ± 0.0009 Å
• α: 90°
• β: 100.413 ± 0.001°
• γ: 90°
• Cell volume: 2582.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No