Information card for entry 4510838

Structure parameters

• Formula: C17 H22 Cl2 N2 Ru
• Calculated formula: C17 H22 Cl2 N2 Ru
• SMILES: C1[C]2(C)=[CH]3CC[CH]4=[C]5(C)C[Ru]12345(Cl)(Cl)[n]1c[nH]c2ccccc12
• Title of publication: Imidazole Based Ruthenium(IV) Complexes as Highly Efficient Bifunctional Catalysts for the Redox Isomerization of Allylic Alcohols in Aqueous Medium: Water as Cooperating Ligand
• Authors of publication: Díez, Josefina; Gimeno, José; Lledós, Agustí; Suárez, Francisco J.; Vicent, Cristian
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 2087
• a: 14.9645 ± 0.0001 Å
• b: 14.1657 ± 0.0001 Å
• c: 15.9196 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.68 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No