Information card for entry 4080798

Structure parameters

• Formula: C23 H33 N2 O P Ru
• Calculated formula: C23 H33 N2 O P Ru
• SMILES: [RuH]123([P](Cc4[n]1c(C(c1[n]2cccc1)(C3)C)ccc4)(C(C)(C)C)C(C)(C)C)C#[O]
• Title of publication: PNN Ruthenium Pincer Complexes Based on Phosphinated 2,2′-Dipyridinemethane and 2,2′-Oxobispyridine. Metal‒Ligand Cooperation in Cyclometalation and Catalysis
• Authors of publication: Barrios-Francisco, Rigoberto; Balaraman, Ekambaram; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2973
• a: 8.5498 ± 0.0001 Å
• b: 16.4923 ± 0.0003 Å
• c: 15.8575 ± 0.0003 Å
• α: 90°
• β: 101.561 ± 0.001°
• γ: 90°
• Cell volume: 2190.64 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No