Information card for entry 4113504

Structure parameters

• Formula: C51 H45 Cl2 F6 P3 Ru
• Calculated formula: C51 H45 Cl2 F6 P3 Ru
• SMILES: [Ru]12345([P](CC6C=1C(c1ccccc1)C6)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]16cccc[c]56[cH]4[cH]3[cH]21.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Formation of a Cyclobutylidene Ring: Intramolecular [2 + 2] Cycloaddition of Allyl and Vinylidene CC Bonds under Mild Conditions
• Authors of publication: Patricia Álvarez; Elena Lastra; José Gimeno; Mauro Bassetti; Larry R. Falvello
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2386 - 2387
• a: 11.073 ± 0.003 Å
• b: 25.216 ± 0.006 Å
• c: 16.324 ± 0.004 Å
• α: 90°
• β: 99.21 ± 0.02°
• γ: 90°
• Cell volume: 4499 ± 2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1052
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No