Information card for entry 4334641

Structure parameters

• Formula: C25 H24 Cl3 F6 N6 O P Ru
• Calculated formula: C24 H20 Cl F6 N6 P Ru
• SMILES: [Ru]123(Cl)([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)[n]1ccccc1N1C=3N(C=C1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: New Aqua N-Heterocyclic Carbene Ru(II) Complexes with Two-Electron Process as Selective Epoxidation Catalysts: An Evaluation of Geometrical and Electronic Effects
• Authors of publication: Mohamed Dakkach; Ahmed Atlamsani; Teodor Parella; Xavier Fontrodona; Isabel Romero; Montserrat Rodríguez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5077 - 5087
• a: 13.593 ± 0.008 Å
• b: 15.802 ± 0.01 Å
• c: 28.423 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6105 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1705
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2634
• Weighted residual factors for all reflections included in the refinement: 0.298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No