Information card for entry 4063890

Structure parameters

• Common name: [(η^5^-C~5~Me~5~)Ru{=C(SPH)CH=CPh~2~}{κ^2^ P,N-^i^Pr~2~PNH(C~5~H~4~N)}] [PF~6~].CH~2~Cl~2~
• Chemical name: {(diisopropyl-phosphanyl)-(pyridin-2-yl)-amine-κ^2^-P,N}- {1-(phenyl-mercapto)-3,3-diphenylprop-2-en-1-ylidene}- (pentahapto-pentamethyl-cyclopentadienyl)-ruthenium(II) hexafluorophosphate dichloromethane solvate
• Formula: C43 H52 Cl2 F6 N2 P2 Ru S
• Calculated formula: C43 H52 Cl2 F6 N2 P2 Ru S
• 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(Sc1ccccc1)C=C(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 14.21 ± 0.003 Å
• b: 17.338 ± 0.004 Å
• c: 18.216 ± 0.004 Å
• α: 90°
• β: 104.62 ± 0.03°
• γ: 90°
• Cell volume: 4342.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No