Information card for entry 7000342

Structure parameters

• Formula: C48 H38 N0 O4 P2 Ru
• Calculated formula: C48 H38 O4 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].c1ccccc1
• Title of publication: Ruthenium xantphos complexes in hydrogen transfer processes: reactivity and mechanistic studies
• Authors of publication: Ledger, Araminta E. W.; Slatford, Paul A.; Lowe, John P.; Mahon, Mary F.; Whittlesey, Michael K.; Williams, Jonathan M. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 4
• Pages of publication: 716
• a: 10.733 ± 0.0001 Å
• b: 28.542 ± 0.0002 Å
• c: 13.064 ± 0.0001 Å
• α: 90°
• β: 96.661 ± 0.001°
• γ: 90°
• Cell volume: 3975.03 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0917
• 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