Information card for entry 4109435

Structure parameters

• Formula: C34 H48 N3 P Ru
• Calculated formula: C34 H48 N3 P Ru
• SMILES: [Ru]12345([P]([C-]6C(=Cc7c6cccc7)N(C=5)C)(C(C)C)C(C)C)([n]5ccc(N(C)C)cc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Remarkably Facile and Reversible Ru-C(sp3) Bond Cleavage to Give a Reactive 16-Electron Cp*Ru(κ2-P,Carbene) Zwitterion
• Authors of publication: Matthew A. Rankin; Gabriele Schatte; Robert McDonald; Mark Stradiotto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6390 - 6391
• a: 8.83 ± 0.0003 Å
• b: 10.96 ± 0.0004 Å
• c: 17.135 ± 0.0005 Å
• α: 87.246 ± 0.002°
• β: 83.675 ± 0.002°
• γ: 69.536 ± 0.002°
• Cell volume: 1544.08 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No