Information card for entry 4065484

Structure parameters

• Formula: C45 H40 Cl5 P Ru
• Calculated formula: C45 H40 Cl5 P Ru
• Title of publication: Ruthenium Complexes of κ(P)- and κ(P)-η6-Coordinated KITPHOS Monophosphines: Efficient Catalysts for the Direct Ortho Arylation of 2-Phenylpyridine andN-Phenylpyrazole with Aryl Chlorides
• Authors of publication: Doherty, Simon; Knight, Julian G.; Addyman, Carrie R.; Smyth, Catherine H.; Ward, Nicholas A. B.; Harrington, Ross W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 6010
• a: 13.3714 ± 0.0004 Å
• b: 15.9421 ± 0.0004 Å
• c: 19.4262 ± 0.0005 Å
• α: 90°
• β: 104.285 ± 0.003°
• γ: 90°
• Cell volume: 4013 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No