Information card for entry 7106543

Structure parameters

• Formula: C34 H47 Cl2 N2 O3 P Ru
• Calculated formula: C34 H47 Cl2 N2 O3 P Ru
• SMILES: [Ru](Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=Cc1ccccc1)[P](OCC)(OCC)OCC
• Title of publication: Phosphites as ligands in ruthenium-benzylidene catalysts for olefin metathesis
• Authors of publication: Thibault E. Schmid; Xavier Bantreil; Cecilia A. Citadelle; Alexandra M. Z. Slawin; Catherine S. J. Cazin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7060
• a: 14.973 ± 0.003 Å
• b: 14.976 ± 0.003 Å
• c: 15.679 ± 0.004 Å
• α: 90°
• β: 99.436 ± 0.006°
• γ: 90°
• Cell volume: 3468.2 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No