Information card for entry 4334639

Structure parameters

• Formula: C23 H26 Cl F6 N6 P Ru
• Calculated formula: C23 H26 Cl F6 N6 P Ru
• SMILES: [Ru]123(Cl)([n]4ccccc4C[N]1(CC)Cc1[n]2cccc1)=C1N(C=CN1c1[n]3cccc1)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: 16.498 ± 0.005 Å
• b: 8.417 ± 0.003 Å
• c: 19.454 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2701.5 ± 1.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No