Information card for entry 4109433

Structure parameters

• Formula: C27 H38 N P Ru
• Calculated formula: C27 H38 N P Ru
• SMILES: [Ru]123456([P](C71C(=Cc1ccccc71)N(C=6)C)(C(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)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: 8.3256 ± 0.0005 Å
• b: 15.1105 ± 0.001 Å
• c: 21.0117 ± 0.0014 Å
• α: 84.0995 ± 0.0009°
• β: 79.32 ± 0.0009°
• γ: 78.8049 ± 0.0009°
• Cell volume: 2542 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No