Information card for entry 4072857

Structure parameters

• Formula: C30.5 H33 Cl F6 O P2 Ru
• Calculated formula: C30.5 H33 Cl F6 O P2 Ru
• SMILES: [Ru]12345([cH]6[cH]4[cH]3[cH]2[cH]16)([CH](CC)=[CH]5CC)(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis of Cp‘Ru(CO)(L)(η2-olefin)+Complexes and Kinetic Studies of Olefin Substitution
• Authors of publication: McWilliams, Kevin M.; Ellern, Arkady; Angelici, Robert J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1665
• a: 9.522 ± 0.002 Å
• b: 17.427 ± 0.004 Å
• c: 19.654 ± 0.004 Å
• α: 83.043 ± 0.004°
• β: 83.922 ± 0.004°
• γ: 78.551 ± 0.003°
• Cell volume: 3161.7 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No