Information card for entry 4065485

Structure parameters

• Formula: C35 H26 Cl5 P Ru
• Calculated formula: C35 H26 Cl5 P Ru
• SMILES: [Ru]123456(Cl)(Cl)[P](C7=C(C8c9c(C7c7c8cccc7)cccc9)[c]71[cH]2[cH]3[cH]4[cH]5[cH]67)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• 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: 10.0443 ± 0.0004 Å
• b: 12.4461 ± 0.0005 Å
• c: 13.0825 ± 0.0004 Å
• α: 82.659 ± 0.003°
• β: 81.761 ± 0.003°
• γ: 77.868 ± 0.003°
• Cell volume: 1574.36 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No