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Information card for entry 4063893
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Coordinates | 4063893.cif |
---|---|
Original paper (by DOI) | HTML |
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~) |
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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 Å3 |
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 |
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