Information card for entry 4316216

Structure parameters

• Formula: C69 H60 Cl O P3 Ru
• Calculated formula: C69 H60 Cl O P3 Ru
• SMILES: [RuH]12(Cl)([P](c3cccc4c3[O]2c2c([P]1(c1ccccc1)c1ccccc1)cccc2C4(C)C)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Pincer Phosphine Complexes of Ruthenium: Formation of Ru(P-O-P)(PPh3)HCl (P-O-P = xantphos, DPEphos, (Ph2PCH2CH2)2O) and Ru(dppf)(PPh3)HCl and Characterization of Cationic Dioxygen, Dihydrogen, Dinitrogen, and Arene Coordinated Phosphine Products
• Authors of publication: Araminta E. W. Ledger; Aitor Moreno; Charles E. Ellul; Mary F. Mahon; Paul S. Pregosin; Michael K. Whittlesey; Jonathan M. J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7244 - 7256
• a: 13.334 ± 0.0001 Å
• b: 30.161 ± 0.0003 Å
• c: 14.098 ± 0.0002 Å
• α: 90°
• β: 96.471 ± 0.001°
• γ: 90°
• Cell volume: 5633.63 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No