Information card for entry 4104502

Structure parameters

• Formula: C30 H31 O4 P Ru
• Calculated formula: C30 H31 O4 P Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(OC=O)(OC=O)[c]6([cH]5[cH]4[c]3([cH]2[cH]16)C)C(C)C
• Title of publication: C-C Bond Formation via C-H Bond Activation Using an in Situ-Generated Ruthenium Catalyst
• Authors of publication: Rémi Martinez; Marc-Olivier Simon; Reynald Chevalier; Cyrielle Pautigny; Jean-Pierre Genet; Sylvain Darses
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7887 - 7895
• a: 19.164 ± 0.002 Å
• b: 8.0863 ± 0.0011 Å
• c: 18.0847 ± 0.0012 Å
• α: 90°
• β: 98.937 ± 0.008°
• γ: 90°
• Cell volume: 2768.5 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No