Information card for entry 7123819

Structure parameters

• Formula: C33 H34 F6 P2 Ru
• Calculated formula: C33 H34 F6 P2 Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([cH]7[cH]4[cH]3[cH]2[cH]17)=C(C)C1=C(CCCC1)[CH]5=[CH2]6.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactivity of a metallacyclopentatriene intermediate: metal-to-ligand-to-metal re-migration of a phosphine ligand versus a 1,2 hydrogen shift
• Authors of publication: Ruba, Eva; Mereiter, Kurt; Schmid, Roland; Kirchner, Karl
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal volume: 19
• Pages of publication: 1996 - 1997
• a: 9.952 ± 0.005 Å
• b: 15.229 ± 0.007 Å
• c: 10.059 ± 0.006 Å
• α: 90°
• β: 92.86 ± 0.01°
• γ: 90°
• Cell volume: 1522.6 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No