Information card for entry 4087625

Structure parameters

• Formula: C31 H46 O2 P2 Ru
• Calculated formula: C31 H46 O2 P2 Ru
• SMILES: [RuH]123([P](c4cccc5c4[O]2c2c(C5(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=C(C=C3)C
• Title of publication: C‒H Bond Activation Reactions in Ketones and Aldehydes Promoted by POP-Pincer Osmium and Ruthenium Complexes
• Authors of publication: Alós, Joaquín; Esteruelas, Miguel A.; Oliván, Montserrat; Oñate, Enrique; Puylaert, Pim
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4908
• a: 19.813 ± 0.003 Å
• b: 9.9286 ± 0.0017 Å
• c: 31.283 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6153.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No