Information card for entry 4081170

Structure parameters

• Formula: C16 H21 Cl2 I N4 O3 Ru
• Calculated formula: C16 H21 Cl2 I N4 O3 Ru
• Title of publication: Reactivity of a (Bis-NHC)tricarbonylruthenium(0) Complex with Methyl Triflate and Methyl Iodide. Formation of Methyl- and Acetylruthenium(II) Derivatives: Experimental Results and Mechanistic DFT Calculations
• Authors of publication: Cabeza, Javier A.; Damonte, Marina; García-Álvarez, Pablo; Pérez-Carre Enrique
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4382
• a: 10.6317 ± 0.0002 Å
• b: 8.7517 ± 0.0002 Å
• c: 22.982 ± 0.0003 Å
• α: 90°
• β: 96.62 ± 0.002°
• γ: 90°
• Cell volume: 2124.11 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No