Information card for entry 4114645

Structure parameters

• Formula: C46 H65 Cl2 N2 P Ru
• Calculated formula: C46 H65 Cl2 N2 P Ru
• SMILES: [Ru]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)#[C-].c1ccccc1
• Title of publication: The Metathesis-Facilitated Synthesis of Terminal Ruthenium Carbide Complexes: A Unique Carbon Atom Transfer Reaction
• Authors of publication: Robert G. Carlson; Melanie A. Gile; Joseph A. Heppert; Mark H. Mason; Douglas R. Powell; David Vander Velde; Joseph M. Vilain
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 1580 - 1581
• a: 11.7787 ± 0.0004 Å
• b: 21.2005 ± 0.0008 Å
• c: 17.3676 ± 0.0007 Å
• α: 90°
• β: 94.669 ± 0.002°
• γ: 90°
• Cell volume: 4322.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No