Information card for entry 4079343

Structure parameters

• Chemical name: Chlorido-(η^6^-p-cymene)-{κ^2^ <i>C</i>,<i>N</i>-4,5-dichloro-3-methyl-1- (pyrid-2-ylmethyl)-2,3-dihydro-imidazole-2-ylidene}-ruthenium(II) hexafluorophosphate
• Formula: C20 H23 Cl3 F6 N3 P Ru
• Calculated formula: C20 H23 Cl3 F6 N3 P Ru
• SMILES: [Ru]123456(Cl)([n]7c(CN8C=1N(C(Cl)=C8Cl)C)cccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium(II) Picolyl-NHC Complexes: Synthesis, Characterization, and Catalytic Activity in Amine N-alkylation and Transfer Hydrogenation Reactions
• Authors of publication: Fernández, Francys E.; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6868
• a: 8.399 ± 0.0017 Å
• b: 10.152 ± 0.002 Å
• c: 14.854 ± 0.003 Å
• α: 91.81 ± 0.03°
• β: 103.06 ± 0.03°
• γ: 106.17 ± 0.03°
• Cell volume: 1178.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No