Information card for entry 4063893

Structure parameters

• Common name: [(η^5^-C~5~Me~5~)Ru{κ^2^-C,N-(=C-CH(SC~5~H~4~N)=CPh~2~} {κ^1^ P-^i^Pr~2~PNH(C~4~H~3~N~2~)}][PF~6~].2(CH~2~Cl~2~)
• Chemical name: {(diisopropyl-phosphanyl)-(pyridin-2-yl)-amine-κ^1^-P}- {1-(2-mercapto-pyrimidine)-3,3-diphenyl-prop-2-en-1-ylidene‒κ^2^-C,N}- (pentahapto-pentamethyl-cyclopentadienyl)-ruthenium(II) hexafluorophosphate bis(dichloromethane) solvate
• Formula: C42 H52 Cl4 F6 N4 P2 Ru S
• Calculated formula: C42 H52 Cl4 F6 N4 P2 Ru S
• SMILES: [Ru]12345([P](Nc6ncccc6)(C(C)C)C(C)C)([n]6c(SC=5C=C(c5ccccc5)c5ccccc5)nccc6)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.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: 14.443 ± 0.003 Å
• b: 15.792 ± 0.003 Å
• c: 21.226 ± 0.004 Å
• α: 90°
• β: 107.49 ± 0.03°
• γ: 90°
• Cell volume: 4617.5 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No