Information card for entry 4065486

Structure parameters

• Formula: C38 H35 Cl2 P Ru
• Calculated formula: C38 H35 Cl2 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](C6=CC7c8ccccc8C6c6ccccc76)(c6ccccc6)c6ccccc6)[c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C
• 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: 12.1151 ± 0.0005 Å
• b: 13.6674 ± 0.0007 Å
• c: 20.0357 ± 0.0013 Å
• α: 81.524 ± 0.005°
• β: 79.6 ± 0.004°
• γ: 89.921 ± 0.004°
• Cell volume: 3226.3 ± 0.3 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: 0.084
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No